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

C31H35N5O2 — CID 134282889

IUPAC4-tert-butyl-N-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide
SMILESCc1ccccc1C(=O)c1c[nH]c2ncnc(NC3CCC(NC(=O)c4ccc(C(C)(C)C)cc4)CC3)c12
InChIInChI=1S/C31H35N5O2/c1-19-7-5-6-8-24(19)27(37)25-17-32-28-26(25)29(34-18-33-28)35-22-13-15-23(16-14-22)36-30(38)20-9-11-21(12-10-20)31(2,3)4/h5-12,17-18,22-23H,13-16H2,1-4H3,(H,36,38)(H2,32,33,34,35)
InChIKeyZFUUHGNXSYRPBN-UHFFFAOYSA-N
MW509.65 g/mol
LogP5.95
Rot. Bonds6

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

4-tert-butyl-N-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide (PubChem CID 134282889) has the molecular formula C31H35N5O2 and a molecular weight of 509.65 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide
PubChem CID134282889
Molecular FormulaC31H35N5O2
Molecular Weight509.65 g/mol
Exact Mass509.28
IUPAC Name4-tert-butyl-N-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide
SMILESCc1ccccc1C(=O)c1c[nH]c2ncnc(NC3CCC(NC(=O)c4ccc(C(C)(C)C)cc4)CC3)c12
InChIInChI=1S/C31H35N5O2/c1-19-7-5-6-8-24(19)27(37)25-17-32-28-26(25)29(34-18-33-28)35-22-13-15-23(16-14-22)36-30(38)20-9-11-21(12-10-20)31(2,3)4/h5-12,17-18,22-23H,13-16H2,1-4H3,(H,36,38)(H2,32,33,34,35)
InChIKeyZFUUHGNXSYRPBN-UHFFFAOYSA-N
XLogP5.95
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 55.95
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}-[2-methyl-3-[6-[4-(4-methylpiperazin-1-yl)carbonylphenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
CID 72201774
4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
CID 74221357
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
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Btk-IN-15
CID 164887528
4-tert-butyl-N-[[2-methyl-4-[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide
CID 168277777
4-cyclopropyl-N-[[2-fluoro-4-[5-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]benzamide
CID 168281655
4-tert-butyl-N-[[4-[5-(1-but-2-ynoyl-3,6-dihydro-2H-pyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-fluorophenyl]methyl]benzamide
CID 168288108
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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide (CID 134282889) is 4-tert-butyl-N-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide is Cc1ccccc1C(=O)c1c[nH]c2ncnc(NC3CCC(NC(=O)c4ccc(C(C)(C)C)cc4)CC3)c12.
What is the InChIKey of 4-tert-butyl-N-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide?
The InChIKey is ZFUUHGNXSYRPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O2/c1-19-7-5-6-8-24(19)27(37)25-17-32-28-26(25)29(34-18-33-28)35-22-13-15-23(16-14-22)36-30(38)20-9-11-21(12-10-20)31(2,3)4/h5-12,17-18,22-23H,13-16H2,1-4H3,(H,36,38)(H2,32,33,34,35).
What are the key properties of 4-tert-butyl-N-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide?
4-tert-butyl-N-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide has a molecular weight of 509.65 g/mol, XLogP of 5.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide is sourced from PubChem (CID 134282889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).