4-(1-methylazepan-3-yl)-N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide

C34H35N7O2 — CID 155689215

IUPAC4-(1-methylazepan-3-yl)-N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(C3CCCCN(C)C3)cc2)cc1Nc1nccc(-c2cncc(-c3oncc3C)c2)n1
InChIInChI=1S/C34H35N7O2/c1-22-7-12-29(38-33(42)25-10-8-24(9-11-25)26-6-4-5-15-41(3)21-26)17-31(22)40-34-36-14-13-30(39-34)27-16-28(20-35-19-27)32-23(2)18-37-43-32/h7-14,16-20,26H,4-6,15,21H2,1-3H3,(H,38,42)(H,36,39,40)
InChIKeyJILHHBGQYPCHBN-UHFFFAOYSA-N
MW573.70 g/mol
LogP7.01
Rot. Bonds7

About 4-(1-methylazepan-3-yl)-N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide

4-(1-methylazepan-3-yl)-N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide (PubChem CID 155689215) has the molecular formula C34H35N7O2 and a molecular weight of 573.70 g/mol. Its IUPAC name is 4-(1-methylazepan-3-yl)-N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-(1-methylazepan-3-yl)-N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide
PubChem CID155689215
Molecular FormulaC34H35N7O2
Molecular Weight573.70 g/mol
Exact Mass573.29
IUPAC Name4-(1-methylazepan-3-yl)-N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(C3CCCCN(C)C3)cc2)cc1Nc1nccc(-c2cncc(-c3oncc3C)c2)n1
InChIInChI=1S/C34H35N7O2/c1-22-7-12-29(38-33(42)25-10-8-24(9-11-25)26-6-4-5-15-41(3)21-26)17-31(22)40-34-36-14-13-30(39-34)27-16-28(20-35-19-27)32-23(2)18-37-43-32/h7-14,16-20,26H,4-6,15,21H2,1-3H3,(H,38,42)(H,36,39,40)
InChIKeyJILHHBGQYPCHBN-UHFFFAOYSA-N
XLogP7.01
TPSA109.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.70
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-methyl-N-[4-(1-methylazepan-3-yl)phenyl]-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]benzamide
CID 155689225
N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-(1-methylpiperidin-4-yl)benzamide
CID 155689112
4-(1-methylpiperidin-3-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 162645174
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(1-propylpiperidin-3-yl)benzamide
CID 155689014
4-[1-(2,2-dimethylpropyl)piperidin-3-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 155689155
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(1-propylpyrrolidin-3-yl)benzamide
CID 155688870
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(1-methylpyrrolidin-3-yl)amino]benzamide
CID 11202429
4-[1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperidin-3-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 155688949
4-methyl-N-[4-(1-propylpyrrolidin-3-yl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 155689008
ethyl 4-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate
CID 155688953
N-[4-methyl-3-[[4-(5-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-methylsulfonylbenzamide
CID 25114422
methane;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 66715616

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylazepan-3-yl)-N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide?
The IUPAC name of 4-(1-methylazepan-3-yl)-N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide (CID 155689215) is 4-(1-methylazepan-3-yl)-N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide.
What is the SMILES notation for 4-(1-methylazepan-3-yl)-N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide?
The canonical SMILES for 4-(1-methylazepan-3-yl)-N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(C3CCCCN(C)C3)cc2)cc1Nc1nccc(-c2cncc(-c3oncc3C)c2)n1.
What is the InChIKey of 4-(1-methylazepan-3-yl)-N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide?
The InChIKey is JILHHBGQYPCHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O2/c1-22-7-12-29(38-33(42)25-10-8-24(9-11-25)26-6-4-5-15-41(3)21-26)17-31(22)40-34-36-14-13-30(39-34)27-16-28(20-35-19-27)32-23(2)18-37-43-32/h7-14,16-20,26H,4-6,15,21H2,1-3H3,(H,38,42)(H,36,39,40).
What are the key properties of 4-(1-methylazepan-3-yl)-N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide?
4-(1-methylazepan-3-yl)-N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide has a molecular weight of 573.70 g/mol, XLogP of 7.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylazepan-3-yl)-N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 155689215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).