N-[[3-chloro-5-(methyl-methylidene-oxo-λ6-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

C110H156ClN25O17S3 — CID 157339301

About N-[[3-chloro-5-(methyl-methylidene-oxo-λ6-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

N-[[3-chloro-5-(methyl-methylidene-oxo-λ6-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 (PubChem CID 157339301) has the molecular formula C110H156ClN25O17S3 and a molecular weight of 2232.27 g/mol. Its IUPAC name is N-[[3-chloro-5-(methyl-methylidene-oxo-λ6-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.

Molecular Properties

• Compound Name: N-[[3-chloro-5-(methyl-methylidene-oxo-λ6-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
• PubChem CID: 157339301
• Molecular Formula: C110H156ClN25O17S3
• Molecular Weight: 2232.27 g/mol
• Exact Mass: 2230.10
• IUPAC Name: N-[[3-chloro-5-(methyl-methylidene-oxo-λ6-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
• SMILES: C=S(C)(=O)c1cc(Cl)cc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)c1.CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCC1CCCCO1.CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCC1CCCOC1.CCCS(=O)(=O)c1cccc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)c1.CCS(=O)(=O)c1cccc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)c1
• InChI: InChI=1S/C24H33N5O4S.C23H30ClN5O3S.C23H31N5O4S.2C20H31N5O3/c1-4-12-34(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;1-23(2)19-13-25-21(27-17-5-7-32-8-6-17)28-20(19)14-29(23)22(30)26-12-15-9-16(24)11-18(10-15)33(3,4)31;1-4-33(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;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/h5-7,13,15,18H,4,8-12,14,16H2,1-3H3,(H,26,30)(H,25,27,28);9-11,13,17H,3,5-8,12,14H2,1-2,4H3,(H,26,30)(H,25,27,28);5-7,12,14,17H,4,8-11,13,15H2,1-3H3,(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)
• InChIKey: BGFBLNFRZQBESQ-UHFFFAOYSA-N
• XLogP: 14.07
• TPSA: 500.71 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 26
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2232.27
LogP ≤ 5	14.07
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-(methyl-methylidene-oxo-λ6-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?

The IUPAC name of N-[[3-chloro-5-(methyl-methylidene-oxo-λ6-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) is N-[[3-chloro-5-(methyl-methylidene-oxo-λ6-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.

What is the SMILES notation for N-[[3-chloro-5-(methyl-methylidene-oxo-λ6-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?

The canonical SMILES for N-[[3-chloro-5-(methyl-methylidene-oxo-λ6-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 is C=S(C)(=O)c1cc(Cl)cc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)c1.CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCC1CCCCO1.CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCC1CCCOC1.CCCS(=O)(=O)c1cccc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)c1.CCS(=O)(=O)c1cccc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)c1.

What is the InChIKey of N-[[3-chloro-5-(methyl-methylidene-oxo-λ6-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?

The InChIKey is BGFBLNFRZQBESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O4S.C23H30ClN5O3S.C23H31N5O4S.2C20H31N5O3/c1-4-12-34(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;1-23(2)19-13-25-21(27-17-5-7-32-8-6-17)28-20(19)14-29(23)22(30)26-12-15-9-16(24)11-18(10-15)33(3,4)31;1-4-33(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;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/h5-7,13,15,18H,4,8-12,14,16H2,1-3H3,(H,26,30)(H,25,27,28);9-11,13,17H,3,5-8,12,14H2,1-2,4H3,(H,26,30)(H,25,27,28);5-7,12,14,17H,4,8-11,13,15H2,1-3H3,(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-(methyl-methylidene-oxo-λ6-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?

N-[[3-chloro-5-(methyl-methylidene-oxo-λ6-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 has a molecular weight of 2232.27 g/mol, XLogP of 14.07, 26 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-chloro-5-(methyl-methylidene-oxo-λ6-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 is sourced from PubChem (CID 157339301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).