N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

C23H31N5O3 — CID 118404598

IUPACN-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCc1cccc([C@@H](CO)NC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)c1
InChIInChI=1S/C23H31N5O3/c1-15-5-4-6-16(11-15)20(14-29)27-22(30)28-13-19-18(23(28,2)3)12-24-21(26-19)25-17-7-9-31-10-8-17/h4-6,11-12,17,20,29H,7-10,13-14H2,1-3H3,(H,27,30)(H,24,25,26)/t20-/m1/s1
InChIKeyCAGPOTSTZFUWIL-HXUWFJFHSA-N
MW425.53 g/mol
LogP2.87
Rot. Bonds5

About N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 118404598) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID118404598
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC NameN-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCc1cccc([C@@H](CO)NC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)c1
InChIInChI=1S/C23H31N5O3/c1-15-5-4-6-16(11-15)20(14-29)27-22(30)28-13-19-18(23(28,2)3)12-24-21(26-19)25-17-7-9-31-10-8-17/h4-6,11-12,17,20,29H,7-10,13-14H2,1-3H3,(H,27,30)(H,24,25,26)/t20-/m1/s1
InChIKeyCAGPOTSTZFUWIL-HXUWFJFHSA-N
XLogP2.87
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 118404598) is N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is Cc1cccc([C@@H](CO)NC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)c1.
What is the InChIKey of N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is CAGPOTSTZFUWIL-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-15-5-4-6-16(11-15)20(14-29)27-22(30)28-13-19-18(23(28,2)3)12-24-21(26-19)25-17-7-9-31-10-8-17/h4-6,11-12,17,20,29H,7-10,13-14H2,1-3H3,(H,27,30)(H,24,25,26)/t20-/m1/s1.
What are the key properties of N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 118404598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).