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

C23H31N5O3 — CID 122636149

IUPACN-[2-hydroxy-1-(3-methylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCc1cccc(C(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)
InChIKeyCAGPOTSTZFUWIL-UHFFFAOYSA-N
MW425.53 g/mol
LogP2.87
Rot. Bonds5

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

N-[2-hydroxy-1-(3-methylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 122636149) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[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-[2-hydroxy-1-(3-methylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID122636149
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC NameN-[2-hydroxy-1-(3-methylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCc1cccc(C(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)
InChIKeyCAGPOTSTZFUWIL-UHFFFAOYSA-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

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Related Compounds

2-[(3,3-difluorocyclobutyl)amino]-N-(2-hydroxy-1-phenylethyl)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 122636123
2-[[(3S)-1-acetylpyrrolidin-3-yl]amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane
CID 162092750
(4S)-1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-phenylpent-2-yn-1-one
CID 122643150
N-[(1S)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 118404587
1-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)ethyl]cyclopropane-1-carboxamide
CID 175250055
(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide
CID 168795405
(2R)-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-2-[5-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 137495674
5,5-dimethyl-2-(oxan-4-ylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(2,2,2-trifluoro-1-phenylethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(2-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(4-fluorophenyl)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-(oxan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane
CID 162015893
N-[(3R)-1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 118404590
5-ethyl-5-methyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl chloride
CID 118404558
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]acetamide
CID 129053371
(2R)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide
CID 156898461

Frequently Asked Questions

What is the IUPAC name of N-[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-[2-hydroxy-1-(3-methylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 122636149) is N-[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-[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-[2-hydroxy-1-(3-methylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is Cc1cccc(C(CO)NC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)c1.
What is the InChIKey of N-[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-UHFFFAOYSA-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).
What are the key properties of N-[2-hydroxy-1-(3-methylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
N-[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-[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 122636149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).