N-[[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl]benzamide

C28H29N5O2 — CID 134282943

IUPACN-[[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl]benzamide
SMILESCc1ccccc1C(=O)c1c[nH]c2ncnc(NC3CCC(CNC(=O)c4ccccc4)CC3)c12
InChIInChI=1S/C28H29N5O2/c1-18-7-5-6-10-22(18)25(34)23-16-29-26-24(23)27(32-17-31-26)33-21-13-11-19(12-14-21)15-30-28(35)20-8-3-2-4-9-20/h2-10,16-17,19,21H,11-15H2,1H3,(H,30,35)(H2,29,31,32,33)
InChIKeyUMLSMKSCIBWSSB-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.90
Rot. Bonds7

About N-[[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl]benzamide

N-[[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl]benzamide (PubChem CID 134282943) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is N-[[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl]benzamide.

Molecular Properties

Compound NameN-[[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl]benzamide
PubChem CID134282943
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC NameN-[[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl]benzamide
SMILESCc1ccccc1C(=O)c1c[nH]c2ncnc(NC3CCC(CNC(=O)c4ccccc4)CC3)c12
InChIInChI=1S/C28H29N5O2/c1-18-7-5-6-10-22(18)25(34)23-16-29-26-24(23)27(32-17-31-26)33-21-13-11-19(12-14-21)15-30-28(35)20-8-3-2-4-9-20/h2-10,16-17,19,21H,11-15H2,1H3,(H,30,35)(H2,29,31,32,33)
InChIKeyUMLSMKSCIBWSSB-UHFFFAOYSA-N
XLogP4.90
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl]benzamide with MolForge

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Related Compounds

Y-33075
CID 9810884
Y-39983
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PF-Akt400
CID 25061501
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
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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
N-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-(4-fluorophenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
CID 135198087
N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-[2-(dimethylamino)-2-oxoethyl]-5-(4-fluorophenyl)-4-oxopyridine-3-carboxamide
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Btk-IN-15
CID 164887528

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl]benzamide?
The IUPAC name of N-[[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl]benzamide (CID 134282943) is N-[[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl]benzamide.
What is the SMILES notation for N-[[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl]benzamide?
The canonical SMILES for N-[[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl]benzamide is Cc1ccccc1C(=O)c1c[nH]c2ncnc(NC3CCC(CNC(=O)c4ccccc4)CC3)c12.
What is the InChIKey of N-[[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl]benzamide?
The InChIKey is UMLSMKSCIBWSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-18-7-5-6-10-22(18)25(34)23-16-29-26-24(23)27(32-17-31-26)33-21-13-11-19(12-14-21)15-30-28(35)20-8-3-2-4-9-20/h2-10,16-17,19,21H,11-15H2,1H3,(H,30,35)(H2,29,31,32,33).
What are the key properties of N-[[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl]benzamide?
N-[[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl]benzamide has a molecular weight of 467.57 g/mol, XLogP of 4.90, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]methyl]benzamide is sourced from PubChem (CID 134282943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).