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

C35H35N7O — CID 24897304

IUPACN-[4-methyl-3-[[4-(5-phenyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cncc(-c3ccccc3)c2)n1
InChIInChI=1S/C35H35N7O/c1-25-8-13-31(38-34(43)28-11-9-26(10-12-28)24-42-18-16-41(2)17-19-42)21-33(25)40-35-37-15-14-32(39-35)30-20-29(22-36-23-30)27-6-4-3-5-7-27/h3-15,20-23H,16-19,24H2,1-2H3,(H,38,43)(H,37,39,40)
InChIKeyKSKHYUVIRUJNSQ-UHFFFAOYSA-N
MW569.71 g/mol
LogP6.26
Rot. Bonds8

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

N-[4-methyl-3-[[4-(5-phenyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 24897304) has the molecular formula C35H35N7O and a molecular weight of 569.71 g/mol. Its IUPAC name is N-[4-methyl-3-[[4-(5-phenyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[4-(5-phenyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID24897304
Molecular FormulaC35H35N7O
Molecular Weight569.71 g/mol
Exact Mass569.29
IUPAC NameN-[4-methyl-3-[[4-(5-phenyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cncc(-c3ccccc3)c2)n1
InChIInChI=1S/C35H35N7O/c1-25-8-13-31(38-34(43)28-11-9-26(10-12-28)24-42-18-16-41(2)17-19-42)21-33(25)40-35-37-15-14-32(39-35)30-20-29(22-36-23-30)27-6-4-3-5-7-27/h3-15,20-23H,16-19,24H2,1-2H3,(H,38,43)(H,37,39,40)
InChIKeyKSKHYUVIRUJNSQ-UHFFFAOYSA-N
XLogP6.26
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.71
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[4-(5-phenyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[4-methyl-3-[[4-(5-phenyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 24897304) is N-[4-methyl-3-[[4-(5-phenyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[4-methyl-3-[[4-(5-phenyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[4-methyl-3-[[4-(5-phenyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cncc(-c3ccccc3)c2)n1.
What is the InChIKey of N-[4-methyl-3-[[4-(5-phenyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is KSKHYUVIRUJNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N7O/c1-25-8-13-31(38-34(43)28-11-9-26(10-12-28)24-42-18-16-41(2)17-19-42)21-33(25)40-35-37-15-14-32(39-35)30-20-29(22-36-23-30)27-6-4-3-5-7-27/h3-15,20-23H,16-19,24H2,1-2H3,(H,38,43)(H,37,39,40).
What are the key properties of N-[4-methyl-3-[[4-(5-phenyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
N-[4-methyl-3-[[4-(5-phenyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 569.71 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[4-(5-phenyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 24897304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).