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

C63H93N15O10S — CID 158838837

IUPACbis(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
SMILESCC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCC1CCOCC1.CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCC1CCOCC1.CCS(=O)(=O)c1cccc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)c1
InChIInChI=1S/C23H31N5O4S.2C20H31N5O3/c1-4-33(30,31)18-7-5-6-16(12-18)13-25-22(29)28-15-20-19(23(28,2)3)14-24-21(27-20)26-17-8-10-32-11-9-17;2*1-20(2)16-12-21-18(23-15-5-9-28-10-6-15)24-17(16)13-25(20)19(26)22-11-14-3-7-27-8-4-14/h5-7,12,14,17H,4,8-11,13,15H2,1-3H3,(H,25,29)(H,24,26,27);2*12,14-15H,3-11,13H2,1-2H3,(H,22,26)(H,21,23,24)
InChIKeyIXZAQWGEIJBTMN-UHFFFAOYSA-N
MW1252.60 g/mol
LogP7.33
Rot. Bonds14

About 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

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 (PubChem CID 158838837) has the molecular formula C63H93N15O10S and a molecular weight of 1252.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID158838837
Molecular FormulaC63H93N15O10S
Molecular Weight1252.60 g/mol
Exact Mass1251.70
IUPAC Namebis(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
SMILESCC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCC1CCOCC1.CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCC1CCOCC1.CCS(=O)(=O)c1cccc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)c1
InChIInChI=1S/C23H31N5O4S.2C20H31N5O3/c1-4-33(30,31)18-7-5-6-16(12-18)13-25-22(29)28-15-20-19(23(28,2)3)14-24-21(27-20)26-17-8-10-32-11-9-17;2*1-20(2)16-12-21-18(23-15-5-9-28-10-6-15)24-17(16)13-25(20)19(26)22-11-14-3-7-27-8-4-14/h5-7,12,14,17H,4,8-11,13,15H2,1-3H3,(H,25,29)(H,24,26,27);2*12,14-15H,3-11,13H2,1-2H3,(H,22,26)(H,21,23,24)
InChIKeyIXZAQWGEIJBTMN-UHFFFAOYSA-N
XLogP7.33
TPSA290.74 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001252.60
LogP ≤ 57.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Analyze 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 with MolForge

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Related Compounds

US9546173, cmpd 107
CID 73504988
US9546173, cmpd 115
CID 118404586
US9546173, cmpd 116
CID 118404587
US9546173, cmpd 108
CID 73504989
US9546173, cmpd 110
CID 73505195
US9546173, cmpd 111
CID 73505196
US9546173, cmpd 4
CID 73505405
US9546173, cmpd 42
CID 118404573
US9546173, cmpd 112
CID 118404583
US9546173, cmpd 113
CID 118404584
US9546173, cmpd 130
CID 118404600
US9546173, cmpd 131
CID 118404601

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCC1CCOCC1.CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCC1CCOCC1.CCS(=O)(=O)c1cccc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)c1.
What is the InChIKey of 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?
The InChIKey is IXZAQWGEIJBTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4S.2C20H31N5O3/c1-4-33(30,31)18-7-5-6-16(12-18)13-25-22(29)28-15-20-19(23(28,2)3)14-24-21(27-20)26-17-8-10-32-11-9-17;2*1-20(2)16-12-21-18(23-15-5-9-28-10-6-15)24-17(16)13-25(20)19(26)22-11-14-3-7-27-8-4-14/h5-7,12,14,17H,4,8-11,13,15H2,1-3H3,(H,25,29)(H,24,26,27);2*12,14-15H,3-11,13H2,1-2H3,(H,22,26)(H,21,23,24).
What are the key properties of 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?
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 has a molecular weight of 1252.60 g/mol, XLogP of 7.33, 14 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158838837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).