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

C36H37N7O3 — CID 11215679

IUPACbenzoic 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)c1ccccc1
InChIInChI=1S/C29H31N7O.C7H6O2/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;8-7(9)6-4-2-1-3-5-6/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);1-5H,(H,8,9)
InChIKeyZMMUGXKMWKIIGS-UHFFFAOYSA-N
MW615.74 g/mol
LogP5.98
Rot. Bonds8

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

benzoic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 11215679) has the molecular formula C36H37N7O3 and a molecular weight of 615.74 g/mol. Its IUPAC name is benzoic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Namebenzoic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
PubChem CID11215679
Molecular FormulaC36H37N7O3
Molecular Weight615.74 g/mol
Exact Mass615.30
IUPAC Namebenzoic 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)c1ccccc1
InChIInChI=1S/C29H31N7O.C7H6O2/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;8-7(9)6-4-2-1-3-5-6/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);1-5H,(H,8,9)
InChIKeyZMMUGXKMWKIIGS-UHFFFAOYSA-N
XLogP5.98
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.74
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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Cgp-74588
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3-Methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-4-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid
CID 49847377
3-Methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-1-(2-methylpyrimidin-4-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid
CID 49847378
4-[4-[8-[(3-Methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid
CID 49848258
4-[4-[8-[(3-Methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-4-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid
CID 49849002
3-Methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-1-(6-methylpyrimidin-4-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid
CID 49849120

Frequently Asked Questions

What is the IUPAC name of benzoic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The IUPAC name of benzoic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 11215679) is benzoic 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 benzoic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The canonical SMILES for benzoic 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)c1ccccc1.
What is the InChIKey of benzoic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The InChIKey is ZMMUGXKMWKIIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O.C7H6O2/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;8-7(9)6-4-2-1-3-5-6/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);1-5H,(H,8,9).
What are the key properties of benzoic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
benzoic 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 615.74 g/mol, XLogP of 5.98, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic 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 11215679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).