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

C27H29N5O — CID 134282979

IUPAC[4-[[4-(benzylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)c1c[nH]c2ncnc(NC3CCC(NCc4ccccc4)CC3)c12
InChIInChI=1S/C27H29N5O/c1-18-7-5-6-10-22(18)25(33)23-16-29-26-24(23)27(31-17-30-26)32-21-13-11-20(12-14-21)28-15-19-8-3-2-4-9-19/h2-10,16-17,20-21,28H,11-15H2,1H3,(H2,29,30,31,32)
InChIKeyQHORGLHJKNZRPE-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.01
Rot. Bonds7

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

[4-[[4-(benzylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone (PubChem CID 134282979) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is [4-[[4-(benzylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[[4-(benzylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone
PubChem CID134282979
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name[4-[[4-(benzylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)c1c[nH]c2ncnc(NC3CCC(NCc4ccccc4)CC3)c12
InChIInChI=1S/C27H29N5O/c1-18-7-5-6-10-22(18)25(33)23-16-29-26-24(23)27(31-17-30-26)32-21-13-11-20(12-14-21)28-15-19-8-3-2-4-9-19/h2-10,16-17,20-21,28H,11-15H2,1H3,(H2,29,30,31,32)
InChIKeyQHORGLHJKNZRPE-UHFFFAOYSA-N
XLogP5.01
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Y-33075
CID 9810884
Y-39983
CID 11507964
2-((2-((2-Methyl-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)benzamide
CID 25218593
4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
CID 74221357
5-(2-cyclopropylpyrimidin-5-yl)-3-(3-((ethyl(methyl)sulfamoyl)amino)-2,6-difluorobenzoyl)-1H-pyrrolo(2,3-b)pyridine
CID 90116945
1-[3-(4-Amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 67219570
4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
CID 69183822
N-[3-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methanesulfonamide
CID 118165924
Btk-IN-15
CID 164887528
2-[(2-{[4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218594
2-[(2-{[2-fluoro-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218595
2-[(2-{[4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)-2-(trifluoromethyl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218596

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(benzylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone?
The IUPAC name of [4-[[4-(benzylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone (CID 134282979) is [4-[[4-(benzylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [4-[[4-(benzylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [4-[[4-(benzylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)c1c[nH]c2ncnc(NC3CCC(NCc4ccccc4)CC3)c12.
What is the InChIKey of [4-[[4-(benzylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone?
The InChIKey is QHORGLHJKNZRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c1-18-7-5-6-10-22(18)25(33)23-16-29-26-24(23)27(31-17-30-26)32-21-13-11-20(12-14-21)28-15-19-8-3-2-4-9-19/h2-10,16-17,20-21,28H,11-15H2,1H3,(H2,29,30,31,32).
What are the key properties of [4-[[4-(benzylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone?
[4-[[4-(benzylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone has a molecular weight of 439.56 g/mol, XLogP of 5.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(benzylamino)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 134282979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).