[(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

C28H29N7O — CID 175869488

IUPAC[(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
SMILESC#Cc1nc2ccc(-c3c(C4=CC[C@@H](C(=O)N5CCC[C@@H]5C)CC4)c4c(N)ncnc4n3C)cc2[nH]1
InChIInChI=1S/C28H29N7O/c1-4-22-32-20-12-11-19(14-21(20)33-22)25-23(24-26(29)30-15-31-27(24)34(25)3)17-7-9-18(10-8-17)28(36)35-13-5-6-16(35)2/h1,7,11-12,14-16,18H,5-6,8-10,13H2,2-3H3,(H,32,33)(H2,29,30,31)/t16-,18+/m0/s1
InChIKeyVRINGICPDSRLEB-FUHWJXTLSA-N
MW479.59 g/mol
LogP4.27
Rot. Bonds3

About [(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

[(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 (PubChem CID 175869488) has the molecular formula C28H29N7O and a molecular weight of 479.59 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID175869488
Molecular FormulaC28H29N7O
Molecular Weight479.59 g/mol
Exact Mass479.24
IUPAC Name[(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
SMILESC#Cc1nc2ccc(-c3c(C4=CC[C@@H](C(=O)N5CCC[C@@H]5C)CC4)c4c(N)ncnc4n3C)cc2[nH]1
InChIInChI=1S/C28H29N7O/c1-4-22-32-20-12-11-19(14-21(20)33-22)25-23(24-26(29)30-15-31-27(24)34(25)3)17-7-9-18(10-8-17)28(36)35-13-5-6-16(35)2/h1,7,11-12,14-16,18H,5-6,8-10,13H2,2-3H3,(H,32,33)(H2,29,30,31)/t16-,18+/m0/s1
InChIKeyVRINGICPDSRLEB-FUHWJXTLSA-N
XLogP4.27
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(1S)-4-[4-amino-6-(6-ethynyl-4-methoxy-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 155310351
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
[(1R)-4-[4-amino-6-[6-(3-methoxyprop-1-ynyl)-4-methyl-3-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 155310016
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
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-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
(1R)-4-(4-amino-6-chloro-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)cyclohex-3-ene-1-carboxylic acid
CID 155287910
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
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-[(4S)-4-methylcyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide;5-azaspiro[3.4]octane-5-carbaldehyde
CID 155723036
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
4-[4-amino-7-methyl-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(2-methoxy-2-methylpropyl)cyclohex-3-ene-1-carboxamide
CID 155308764

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C#Cc1nc2ccc(-c3c(C4=CC[C@@H](C(=O)N5CCC[C@@H]5C)CC4)c4c(N)ncnc4n3C)cc2[nH]1.
What is the InChIKey of [(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?
The InChIKey is VRINGICPDSRLEB-FUHWJXTLSA-N. The full InChI is InChI=1S/C28H29N7O/c1-4-22-32-20-12-11-19(14-21(20)33-22)25-23(24-26(29)30-15-31-27(24)34(25)3)17-7-9-18(10-8-17)28(36)35-13-5-6-16(35)2/h1,7,11-12,14-16,18H,5-6,8-10,13H2,2-3H3,(H,32,33)(H2,29,30,31)/t16-,18+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 479.59 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 175869488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).