[(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

C27H30N6O2 — CID 155310351

IUPAC[(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
SMILESC#Cc1cc(OC)c(-c2c(C3=CC[C@@H](C(=O)N4CCC[C@H]4C)CC3)c3c(N)ncnc3n2C)cn1
InChIInChI=1S/C27H30N6O2/c1-5-19-13-21(35-4)20(14-29-19)24-22(23-25(28)30-15-31-26(23)32(24)3)17-8-10-18(11-9-17)27(34)33-12-6-7-16(33)2/h1,8,13-16,18H,6-7,9-12H2,2-4H3,(H2,28,30,31)/t16-,18-/m1/s1
InChIKeyMHWPNWXJWUFNDE-SJLPKXTDSA-N
MW470.58 g/mol
LogP3.80
Rot. Bonds4

About [(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

[(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 (PubChem CID 155310351) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155310351
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC Name[(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
SMILESC#Cc1cc(OC)c(-c2c(C3=CC[C@@H](C(=O)N4CCC[C@H]4C)CC3)c3c(N)ncnc3n2C)cn1
InChIInChI=1S/C27H30N6O2/c1-5-19-13-21(35-4)20(14-29-19)24-22(23-25(28)30-15-31-26(23)32(24)3)17-8-10-18(11-9-17)27(34)33-12-6-7-16(33)2/h1,8,13-16,18H,6-7,9-12H2,2-4H3,(H2,28,30,31)/t16-,18-/m1/s1
InChIKeyMHWPNWXJWUFNDE-SJLPKXTDSA-N
XLogP3.80
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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

Launch Full Analysis

Related Compounds

[(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
[(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
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
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-[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-[(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
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
5-[4-[(3,6-dimethyl-2-pyridinyl)oxy]cyclohexen-1-yl]-6-(6-ethynyl-4-methyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidine;ethane
CID 155722782
(1S)-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 155309713
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-(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C#Cc1cc(OC)c(-c2c(C3=CC[C@@H](C(=O)N4CCC[C@H]4C)CC3)c3c(N)ncnc3n2C)cn1.
What is the InChIKey of [(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?
The InChIKey is MHWPNWXJWUFNDE-SJLPKXTDSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-5-19-13-21(35-4)20(14-29-19)24-22(23-25(28)30-15-31-26(23)32(24)3)17-8-10-18(11-9-17)27(34)33-12-6-7-16(33)2/h1,8,13-16,18H,6-7,9-12H2,2-4H3,(H2,28,30,31)/t16-,18-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 470.58 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 155310351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).