N-[(3-chloro-5-methylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-2-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-3-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;bis(5,5-dimethyl-2-(oxan-4-ylamino)-N-[(3-propylsulfonylphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide)

C110H156ClN25O18S3 — CID 158490076

IUPACN-[(3-chloro-5-methylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-2-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-3-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;bis(5,5-dimethyl-2-(oxan-4-ylamino)-N-[(3-propylsulfonylphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide)
SMILESCC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCC1CCCCO1.CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCC1CCCOC1.CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCc1cc(Cl)cc(S(C)(=O)=O)c1.CCCS(=O)(=O)c1cccc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)c1.CCCS(=O)(=O)c1cccc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)c1
InChIInChI=1S/2C24H33N5O4S.C22H28ClN5O4S.2C20H31N5O3/c2*1-4-12-34(31,32)19-7-5-6-17(13-19)14-26-23(30)29-16-21-20(24(29,2)3)15-25-22(28-21)27-18-8-10-33-11-9-18;1-22(2)18-12-24-20(26-16-4-6-32-7-5-16)27-19(18)13-28(22)21(29)25-11-14-8-15(23)10-17(9-14)33(3,30)31;1-20(2)16-11-21-18(23-15-5-8-27-9-6-15)24-17(16)12-25(20)19(26)22-10-14-4-3-7-28-13-14;1-20(2)16-12-21-18(23-14-6-9-27-10-7-14)24-17(16)13-25(20)19(26)22-11-15-5-3-4-8-28-15/h2*5-7,13,15,18H,4,8-12,14,16H2,1-3H3,(H,26,30)(H,25,27,28);8-10,12,16H,4-7,11,13H2,1-3H3,(H,25,29)(H,24,26,27);11,14-15H,3-10,12-13H2,1-2H3,(H,22,26)(H,21,23,24);12,14-15H,3-11,13H2,1-2H3,(H,22,26)(H,21,23,24)
InChIKeyHIOYFVPHCMTPLV-UHFFFAOYSA-N
MW2248.27 g/mol
LogP14.16
Rot. Bonds27

About N-[(3-chloro-5-methylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-2-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-3-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;bis(5,5-dimethyl-2-(oxan-4-ylamino)-N-[(3-propylsulfonylphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide)

N-[(3-chloro-5-methylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-2-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-3-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;bis(5,5-dimethyl-2-(oxan-4-ylamino)-N-[(3-propylsulfonylphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide) (PubChem CID 158490076) has the molecular formula C110H156ClN25O18S3 and a molecular weight of 2248.27 g/mol. Its IUPAC name is N-[(3-chloro-5-methylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-2-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-3-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;bis(5,5-dimethyl-2-(oxan-4-ylamino)-N-[(3-propylsulfonylphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide).

Molecular Properties

Compound NameN-[(3-chloro-5-methylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-2-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-3-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;bis(5,5-dimethyl-2-(oxan-4-ylamino)-N-[(3-propylsulfonylphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide)
PubChem CID158490076
Molecular FormulaC110H156ClN25O18S3
Molecular Weight2248.27 g/mol
Exact Mass2246.09
IUPAC NameN-[(3-chloro-5-methylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-2-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-3-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;bis(5,5-dimethyl-2-(oxan-4-ylamino)-N-[(3-propylsulfonylphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide)
SMILESCC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCC1CCCCO1.CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCC1CCCOC1.CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCc1cc(Cl)cc(S(C)(=O)=O)c1.CCCS(=O)(=O)c1cccc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)c1.CCCS(=O)(=O)c1cccc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)c1
InChIInChI=1S/2C24H33N5O4S.C22H28ClN5O4S.2C20H31N5O3/c2*1-4-12-34(31,32)19-7-5-6-17(13-19)14-26-23(30)29-16-21-20(24(29,2)3)15-25-22(28-21)27-18-8-10-33-11-9-18;1-22(2)18-12-24-20(26-16-4-6-32-7-5-16)27-19(18)13-28(22)21(29)25-11-14-8-15(23)10-17(9-14)33(3,30)31;1-20(2)16-11-21-18(23-15-5-8-27-9-6-15)24-17(16)12-25(20)19(26)22-10-14-4-3-7-28-13-14;1-20(2)16-12-21-18(23-14-6-9-27-10-7-14)24-17(16)13-25(20)19(26)22-11-15-5-3-4-8-28-15/h2*5-7,13,15,18H,4,8-12,14,16H2,1-3H3,(H,26,30)(H,25,27,28);8-10,12,16H,4-7,11,13H2,1-3H3,(H,25,29)(H,24,26,27);11,14-15H,3-10,12-13H2,1-2H3,(H,22,26)(H,21,23,24);12,14-15H,3-11,13H2,1-2H3,(H,22,26)(H,21,23,24)
InChIKeyHIOYFVPHCMTPLV-UHFFFAOYSA-N
XLogP14.16
TPSA517.78 Ų
H-Bond Donors10
H-Bond Acceptors33
Rotatable Bonds27
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002248.27
LogP ≤ 514.16
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1033

Analyze N-[(3-chloro-5-methylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-2-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-3-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;bis(5,5-dimethyl-2-(oxan-4-ylamino)-N-[(3-propylsulfonylphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide) with MolForge

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Related Compounds

N-[(3-chloro-5-methylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(4,4-difluorocyclohexyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(3-methyl-5-methylsulfonylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane
CID 158047802
N-[(3-chloro-5-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;2-[(4,4-difluorocyclohexyl)amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(3-fluoro-5-methylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxolan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane
CID 160816665
N-[[3-chloro-5-(methyl-methylidene-oxo-lambda6-sulfanyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-2-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-3-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-[(3-propylsulfonylphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(3-ethylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 157339301
bis(5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-4-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide);N-[(3-ethylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 158838837

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-methylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-2-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-3-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;bis(5,5-dimethyl-2-(oxan-4-ylamino)-N-[(3-propylsulfonylphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide)?
The IUPAC name of N-[(3-chloro-5-methylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-2-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-3-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;bis(5,5-dimethyl-2-(oxan-4-ylamino)-N-[(3-propylsulfonylphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide) (CID 158490076) is N-[(3-chloro-5-methylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-2-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-3-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;bis(5,5-dimethyl-2-(oxan-4-ylamino)-N-[(3-propylsulfonylphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide).
What is the SMILES notation for N-[(3-chloro-5-methylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-2-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-3-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;bis(5,5-dimethyl-2-(oxan-4-ylamino)-N-[(3-propylsulfonylphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide)?
The canonical SMILES for N-[(3-chloro-5-methylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-2-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-3-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;bis(5,5-dimethyl-2-(oxan-4-ylamino)-N-[(3-propylsulfonylphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide) is CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCC1CCCCO1.CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCC1CCCOC1.CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCc1cc(Cl)cc(S(C)(=O)=O)c1.CCCS(=O)(=O)c1cccc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)c1.CCCS(=O)(=O)c1cccc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)c1.
What is the InChIKey of N-[(3-chloro-5-methylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-2-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-3-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;bis(5,5-dimethyl-2-(oxan-4-ylamino)-N-[(3-propylsulfonylphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide)?
The InChIKey is HIOYFVPHCMTPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H33N5O4S.C22H28ClN5O4S.2C20H31N5O3/c2*1-4-12-34(31,32)19-7-5-6-17(13-19)14-26-23(30)29-16-21-20(24(29,2)3)15-25-22(28-21)27-18-8-10-33-11-9-18;1-22(2)18-12-24-20(26-16-4-6-32-7-5-16)27-19(18)13-28(22)21(29)25-11-14-8-15(23)10-17(9-14)33(3,30)31;1-20(2)16-11-21-18(23-15-5-8-27-9-6-15)24-17(16)12-25(20)19(26)22-10-14-4-3-7-28-13-14;1-20(2)16-12-21-18(23-14-6-9-27-10-7-14)24-17(16)13-25(20)19(26)22-11-15-5-3-4-8-28-15/h2*5-7,13,15,18H,4,8-12,14,16H2,1-3H3,(H,26,30)(H,25,27,28);8-10,12,16H,4-7,11,13H2,1-3H3,(H,25,29)(H,24,26,27);11,14-15H,3-10,12-13H2,1-2H3,(H,22,26)(H,21,23,24);12,14-15H,3-11,13H2,1-2H3,(H,22,26)(H,21,23,24).
What are the key properties of N-[(3-chloro-5-methylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-2-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-3-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;bis(5,5-dimethyl-2-(oxan-4-ylamino)-N-[(3-propylsulfonylphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide)?
N-[(3-chloro-5-methylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-2-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-3-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;bis(5,5-dimethyl-2-(oxan-4-ylamino)-N-[(3-propylsulfonylphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide) has a molecular weight of 2248.27 g/mol, XLogP of 14.16, 27 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-methylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-2-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(oxan-3-ylmethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;bis(5,5-dimethyl-2-(oxan-4-ylamino)-N-[(3-propylsulfonylphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide) is sourced from PubChem (CID 158490076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).