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

C23H30FN5O4S — CID 118404587

IUPACN-[(1S)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESC[C@H](NC(=O)N1Cc2nc(NC3CCOCC3)ncc2C1(C)C)c1cc(F)cc(S(C)(=O)=O)c1
InChIInChI=1S/C23H30FN5O4S/c1-14(15-9-16(24)11-18(10-15)34(4,31)32)26-22(30)29-13-20-19(23(29,2)3)12-25-21(28-20)27-17-5-7-33-8-6-17/h9-12,14,17H,5-8,13H2,1-4H3,(H,26,30)(H,25,27,28)/t14-/m0/s1
InChIKeyLTRDASOEKVTOFW-AWEZNQCLSA-N
MW491.59 g/mol
LogP3.13
Rot. Bonds5

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

N-[(1S)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 118404587) has the molecular formula C23H30FN5O4S and a molecular weight of 491.59 g/mol. Its IUPAC name is N-[(1S)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID118404587
Molecular FormulaC23H30FN5O4S
Molecular Weight491.59 g/mol
Exact Mass491.20
IUPAC NameN-[(1S)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESC[C@H](NC(=O)N1Cc2nc(NC3CCOCC3)ncc2C1(C)C)c1cc(F)cc(S(C)(=O)=O)c1
InChIInChI=1S/C23H30FN5O4S/c1-14(15-9-16(24)11-18(10-15)34(4,31)32)26-22(30)29-13-20-19(23(29,2)3)12-25-21(28-20)27-17-5-7-33-8-6-17/h9-12,14,17H,5-8,13H2,1-4H3,(H,26,30)(H,25,27,28)/t14-/m0/s1
InChIKeyLTRDASOEKVTOFW-AWEZNQCLSA-N
XLogP3.13
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[2-hydroxy-1-(3-methylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 122636149
(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-[(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-[(3,3-difluorocyclobutyl)amino]-N-(2-hydroxy-1-phenylethyl)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 122636123
1-[2-(cycloheptylamino)-5,5-dimethyl-7H-pyrrolo[3,4-d]pyrimidin-6-yl]prop-2-yn-1-one
CID 122643159
N-[(1R)-1-(3-fluoro-5-methylphenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide
CID 171106960
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
1-[5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one;1-[(2-fluorophenyl)methyl]-5-methyl-3,4-dihydro-2H-pyridine
CID 144592295
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
N-[(1R)-1-(3-chloro-4-cyanophenyl)ethyl]-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 118369905
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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 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) is N-[(1S)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is C[C@H](NC(=O)N1Cc2nc(NC3CCOCC3)ncc2C1(C)C)c1cc(F)cc(S(C)(=O)=O)c1.
What is the InChIKey of N-[(1S)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is LTRDASOEKVTOFW-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H30FN5O4S/c1-14(15-9-16(24)11-18(10-15)34(4,31)32)26-22(30)29-13-20-19(23(29,2)3)12-25-21(28-20)27-17-5-7-33-8-6-17/h9-12,14,17H,5-8,13H2,1-4H3,(H,26,30)(H,25,27,28)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
N-[(1S)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 491.59 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 118404587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).