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

C33H32N8O — CID 122650684

IUPACN-[4-methyl-3-[[4-(5-pyridin-2-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cncc(-c3ccccn3)c2)n1
InChIInChI=1S/C33H32N8O/c1-23-5-10-28(38-32(42)25-8-6-24(7-9-25)22-41-16-14-34-15-17-41)19-31(23)40-33-37-13-11-30(39-33)27-18-26(20-35-21-27)29-4-2-3-12-36-29/h2-13,18-21,34H,14-17,22H2,1H3,(H,38,42)(H,37,39,40)
InChIKeyJSAIPLUIDULEAD-UHFFFAOYSA-N
MW556.67 g/mol
LogP5.31
Rot. Bonds8

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

N-[4-methyl-3-[[4-(5-pyridin-2-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide (PubChem CID 122650684) has the molecular formula C33H32N8O and a molecular weight of 556.67 g/mol. Its IUPAC name is N-[4-methyl-3-[[4-(5-pyridin-2-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[4-(5-pyridin-2-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide
PubChem CID122650684
Molecular FormulaC33H32N8O
Molecular Weight556.67 g/mol
Exact Mass556.27
IUPAC NameN-[4-methyl-3-[[4-(5-pyridin-2-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cncc(-c3ccccn3)c2)n1
InChIInChI=1S/C33H32N8O/c1-23-5-10-28(38-32(42)25-8-6-24(7-9-25)22-41-16-14-34-15-17-41)19-31(23)40-33-37-13-11-30(39-33)27-18-26(20-35-21-27)29-4-2-3-12-36-29/h2-13,18-21,34H,14-17,22H2,1H3,(H,38,42)(H,37,39,40)
InChIKeyJSAIPLUIDULEAD-UHFFFAOYSA-N
XLogP5.31
TPSA107.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[4-(5-pyridin-2-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[[4-(5-pyridin-2-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide (CID 122650684) is N-[4-methyl-3-[[4-(5-pyridin-2-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[[4-(5-pyridin-2-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[[4-(5-pyridin-2-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cncc(-c3ccccn3)c2)n1.
What is the InChIKey of N-[4-methyl-3-[[4-(5-pyridin-2-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide?
The InChIKey is JSAIPLUIDULEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N8O/c1-23-5-10-28(38-32(42)25-8-6-24(7-9-25)22-41-16-14-34-15-17-41)19-31(23)40-33-37-13-11-30(39-33)27-18-26(20-35-21-27)29-4-2-3-12-36-29/h2-13,18-21,34H,14-17,22H2,1H3,(H,38,42)(H,37,39,40).
What are the key properties of N-[4-methyl-3-[[4-(5-pyridin-2-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide?
N-[4-methyl-3-[[4-(5-pyridin-2-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide has a molecular weight of 556.67 g/mol, XLogP of 5.31, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[4-(5-pyridin-2-yl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide is sourced from PubChem (CID 122650684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).