N-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]-3,5-dimethylphenyl]-2-methylpropanamide

C30H38N6O2 — CID 174170536

IUPACN-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]-3,5-dimethylphenyl]-2-methylpropanamide
SMILESCc1cc(NC(=O)C(C)C)cc(C)c1-c1c(C2=CC[C@@H](C(=O)N3CCCC3)CC2)c2c(N)ncnc2n1C
InChIInChI=1S/C30H38N6O2/c1-17(2)29(37)34-22-14-18(3)23(19(4)15-22)26-24(25-27(31)32-16-33-28(25)35(26)5)20-8-10-21(11-9-20)30(38)36-12-6-7-13-36/h8,14-17,21H,6-7,9-13H2,1-5H3,(H,34,37)(H2,31,32,33)/t21-/m1/s1
InChIKeyQGVBXEOSFDCBOP-OAQYLSRUSA-N
MW514.67 g/mol
LogP5.23
Rot. Bonds5

About N-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]-3,5-dimethylphenyl]-2-methylpropanamide

N-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]-3,5-dimethylphenyl]-2-methylpropanamide (PubChem CID 174170536) has the molecular formula C30H38N6O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is N-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]-3,5-dimethylphenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]-3,5-dimethylphenyl]-2-methylpropanamide
PubChem CID174170536
Molecular FormulaC30H38N6O2
Molecular Weight514.67 g/mol
Exact Mass514.31
IUPAC NameN-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]-3,5-dimethylphenyl]-2-methylpropanamide
SMILESCc1cc(NC(=O)C(C)C)cc(C)c1-c1c(C2=CC[C@@H](C(=O)N3CCCC3)CC2)c2c(N)ncnc2n1C
InChIInChI=1S/C30H38N6O2/c1-17(2)29(37)34-22-14-18(3)23(19(4)15-22)26-24(25-27(31)32-16-33-28(25)35(26)5)20-8-10-21(11-9-20)30(38)36-12-6-7-13-36/h8,14-17,21H,6-7,9-13H2,1-5H3,(H,34,37)(H2,31,32,33)/t21-/m1/s1
InChIKeyQGVBXEOSFDCBOP-OAQYLSRUSA-N
XLogP5.23
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]-3,5-dimethylphenyl]-2-methylpropanamide with MolForge

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Related Compounds

N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
CID 155308743
N-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
CID 155309008
N-[4-[4-amino-7-methyl-5-[(4R)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155310095
N-[4-[4-amino-7-methyl-5-[(4S)-4-(6-methyl-2-azabicyclo[3.1.0]hexane-2-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 170154535
(1R)-4-(4-amino-6-chloro-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)cyclohex-3-ene-1-carboxylic acid
CID 155287910
1-[4-[6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carboxamide
CID 155310238
N-[4-[4-amino-1-methyl-3-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide
CID 155310816
N-[4-[4-amino-5-[(4S)-4-formylcyclohexen-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155722796
[(1S)-4-[4-amino-6-(2-ethynyl-3H-benzimidazol-5-yl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-[(2S)-2-methylpyrrolidin-1-yl]methanone
CID 175869488
4-[6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylic acid
CID 155287862
N-[4-[4-amino-7-methyl-5-[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155310108
N-[4-[4-amino-5-[6,6-difluoro-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155309439

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]-3,5-dimethylphenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]-3,5-dimethylphenyl]-2-methylpropanamide (CID 174170536) is N-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]-3,5-dimethylphenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]-3,5-dimethylphenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]-3,5-dimethylphenyl]-2-methylpropanamide is Cc1cc(NC(=O)C(C)C)cc(C)c1-c1c(C2=CC[C@@H](C(=O)N3CCCC3)CC2)c2c(N)ncnc2n1C.
What is the InChIKey of N-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]-3,5-dimethylphenyl]-2-methylpropanamide?
The InChIKey is QGVBXEOSFDCBOP-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H38N6O2/c1-17(2)29(37)34-22-14-18(3)23(19(4)15-22)26-24(25-27(31)32-16-33-28(25)35(26)5)20-8-10-21(11-9-20)30(38)36-12-6-7-13-36/h8,14-17,21H,6-7,9-13H2,1-5H3,(H,34,37)(H2,31,32,33)/t21-/m1/s1.
What are the key properties of N-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]-3,5-dimethylphenyl]-2-methylpropanamide?
N-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]-3,5-dimethylphenyl]-2-methylpropanamide has a molecular weight of 514.67 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]-3,5-dimethylphenyl]-2-methylpropanamide is sourced from PubChem (CID 174170536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).