(2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C28H30N4O — CID 160532590

IUPAC(2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCc1ccccc1C(=O)c1c[nH]c2ncnc(NC3CCC(CCc4ccccc4)CC3)c12
InChIInChI=1S/C28H30N4O/c1-19-7-5-6-10-23(19)26(33)24-17-29-27-25(24)28(31-18-30-27)32-22-15-13-21(14-16-22)12-11-20-8-3-2-4-9-20/h2-10,17-18,21-22H,11-16H2,1H3,(H2,29,30,31,32)
InChIKeyZQZKJKVYCAJDRT-UHFFFAOYSA-N
MW438.58 g/mol
LogP6.10
Rot. Bonds7

About (2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

(2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 160532590) has the molecular formula C28H30N4O and a molecular weight of 438.58 g/mol. Its IUPAC name is (2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID160532590
Molecular FormulaC28H30N4O
Molecular Weight438.58 g/mol
Exact Mass438.24
IUPAC Name(2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCc1ccccc1C(=O)c1c[nH]c2ncnc(NC3CCC(CCc4ccccc4)CC3)c12
InChIInChI=1S/C28H30N4O/c1-19-7-5-6-10-23(19)26(33)24-17-29-27-25(24)28(31-18-30-27)32-22-15-13-21(14-16-22)12-11-20-8-3-2-4-9-20/h2-10,17-18,21-22H,11-16H2,1H3,(H2,29,30,31,32)
InChIKeyZQZKJKVYCAJDRT-UHFFFAOYSA-N
XLogP6.10
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.58
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-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

[4-[[4-(dimethylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone
CID 134283278
acetic acid;bis([4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone);methyl acetate
CID 161047385
tert-butyl 4-[2-[[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 134283092
1-(4-benzylpiperazin-1-yl)-3-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]propan-2-one;(2-chlorophenyl)-[4-[[(3R,6S)-6-[(1R)-1-hydroxyethyl]oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;[4-[[4-(hydroxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone;[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-(4-methylpiperazin-1-yl)methanone;(2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 160532589
(2S,5R)-N-[[(2S)-1,4-dioxan-2-yl]methyl]-5-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]oxane-2-carboxamide
CID 134283222
tert-butyl 2-[4-[[5-(5-methoxy-2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate
CID 147698557
(2-chlorophenyl)-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134282842
bis[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 175783854
(2S)-N-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-hydroxy-N-methylpropanamide
CID 134282914
[4-[[(1R,3S)-3-aminocyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chlorophenyl)methanone;tert-butyl 2-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate;N-[3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-2-(1-methylpiperidin-4-yl)acetamide;bis(1-[4-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-(1-methylpiperidin-4-yl)propan-2-one);N-[(1S,3R)-3-[[5-(2-chlorobenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]-2-(1-methylpiperidin-4-yl)acetamide
CID 160614283
N-[4-[[5-(2-chloro-6-phenoxypyridine-3-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide
CID 134282911
tert-butyl 2-[4-[[5-(2-methylbenzoyl)-2-[(1-methylpiperidin-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]acetate
CID 162078763

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of (2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 160532590) is (2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for (2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for (2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is Cc1ccccc1C(=O)c1c[nH]c2ncnc(NC3CCC(CCc4ccccc4)CC3)c12.
What is the InChIKey of (2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is ZQZKJKVYCAJDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O/c1-19-7-5-6-10-23(19)26(33)24-17-29-27-25(24)28(31-18-30-27)32-22-15-13-21(14-16-22)12-11-20-8-3-2-4-9-20/h2-10,17-18,21-22H,11-16H2,1H3,(H2,29,30,31,32).
What are the key properties of (2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
(2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 438.58 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)-[4-[[4-(2-phenylethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 160532590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).