hexanedioic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

C35H41N7O5 — CID 11273689

IUPAChexanedioic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.O=C(O)CCCCC(=O)O
InChIInChI=1S/C29H31N7O.C6H10O4/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;7-5(8)3-1-2-4-6(9)10/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);1-4H2,(H,7,8)(H,9,10)
InChIKeyKTBWTGIJYMTYFN-UHFFFAOYSA-N
MW639.76 g/mol
LogP5.31
Rot. Bonds12

About hexanedioic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

hexanedioic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 11273689) has the molecular formula C35H41N7O5 and a molecular weight of 639.76 g/mol. Its IUPAC name is hexanedioic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Namehexanedioic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
PubChem CID11273689
Molecular FormulaC35H41N7O5
Molecular Weight639.76 g/mol
Exact Mass639.32
IUPAC Namehexanedioic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.O=C(O)CCCCC(=O)O
InChIInChI=1S/C29H31N7O.C6H10O4/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;7-5(8)3-1-2-4-6(9)10/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);1-4H2,(H,7,8)(H,9,10)
InChIKeyKTBWTGIJYMTYFN-UHFFFAOYSA-N
XLogP5.31
TPSA160.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.76
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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4-((4-Methyl-1-piperazinyl)methyl)-N-(3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)-benzamide
CID 4369496
N-(4-methyl-3-(1-methyl-7-(6-methylpyridin-3-ylamino)-2-oxo-1,2-dihydropyrimido(4,5-d)pyrimidin-3(4H)-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 11478363
Jnk-IN-8
CID 57340686
Cgp-74588
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PDGFRalpha kinase inhibitor 1
CID 129318936
N-{4-Methyl-3-[(3-pyrimidin-4-ylpyridin-2-YL)amino]phenyl}-3-(trifluoromethyl)benzamide
CID 16040281
Cgp-53716
CID 9864718
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CID 10188302
Type II inhibitor, 2
CID 11518032

Frequently Asked Questions

What is the IUPAC name of hexanedioic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The IUPAC name of hexanedioic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 11273689) is hexanedioic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for hexanedioic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The canonical SMILES for hexanedioic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.O=C(O)CCCCC(=O)O.
What is the InChIKey of hexanedioic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The InChIKey is KTBWTGIJYMTYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O.C6H10O4/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;7-5(8)3-1-2-4-6(9)10/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);1-4H2,(H,7,8)(H,9,10).
What are the key properties of hexanedioic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
hexanedioic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 639.76 g/mol, XLogP of 5.31, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for hexanedioic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 11273689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).