methyl 2-[(4-methylpiperazin-1-yl)methyl]-5-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoate

C31H33N7O3 — CID 10053323

IUPACmethyl 2-[(4-methylpiperazin-1-yl)methyl]-5-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)ccc1CN1CCN(C)CC1
InChIInChI=1S/C31H33N7O3/c1-21-6-9-25(18-28(21)36-31-33-12-10-27(35-31)23-5-4-11-32-19-23)34-29(39)22-7-8-24(26(17-22)30(40)41-3)20-38-15-13-37(2)14-16-38/h4-12,17-19H,13-16,20H2,1-3H3,(H,34,39)(H,33,35,36)
InChIKeyOEVCMNKMBMZAEW-UHFFFAOYSA-N
MW551.65 g/mol
LogP4.38
Rot. Bonds8

About methyl 2-[(4-methylpiperazin-1-yl)methyl]-5-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoate

methyl 2-[(4-methylpiperazin-1-yl)methyl]-5-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoate (PubChem CID 10053323) has the molecular formula C31H33N7O3 and a molecular weight of 551.65 g/mol. Its IUPAC name is methyl 2-[(4-methylpiperazin-1-yl)methyl]-5-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-methylpiperazin-1-yl)methyl]-5-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoate
PubChem CID10053323
Molecular FormulaC31H33N7O3
Molecular Weight551.65 g/mol
Exact Mass551.26
IUPAC Namemethyl 2-[(4-methylpiperazin-1-yl)methyl]-5-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)ccc1CN1CCN(C)CC1
InChIInChI=1S/C31H33N7O3/c1-21-6-9-25(18-28(21)36-31-33-12-10-27(35-31)23-5-4-11-32-19-23)34-29(39)22-7-8-24(26(17-22)30(40)41-3)20-38-15-13-37(2)14-16-38/h4-12,17-19H,13-16,20H2,1-3H3,(H,34,39)(H,33,35,36)
InChIKeyOEVCMNKMBMZAEW-UHFFFAOYSA-N
XLogP4.38
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.65
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[(4-methylpiperazin-1-yl)methyl]-5-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoate with MolForge

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Related Compounds

Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-pyridin-4-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 11620871
methyl 3-[[9-(4,6-dimethylpyrimidin-2-yl)-1-oxo-2,9-diazaspiro[5.5]undecan-2-yl]methyl]-1H-indole-5-carboxylate
CID 56970421
N-(4-methyl-3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamide
CID 10053560
ethyl 4-(3-(2-aminoquinazolin-6-yl)-4-methyl-2-oxopyridin-1(2H)-yl)benzoate
CID 24879244
Methyl 4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoate
CID 17748019
N-(3-acetylphenyl)-4-methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino) benzamide (A13)
CID 76401490
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 25125224
2-[2-[2-(1,3-Dihydro-2-benzofuran-5-ylamino)pyrimidin-4-yl]-4-pyridinyl]benzamide
CID 68296565
4-[[4-Methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoic acid
CID 68495594
N-[4-Methyl-3-[[4-(5-phenyl-3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-4-[(4-methyl-1-piperazinyl)methyl]benzamide
CID 24897304
US10906896, Cpd 405
CID 156596007
N-[4-methyl-3-[[4-[5-(3-methylphenyl)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 168489980

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylpiperazin-1-yl)methyl]-5-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 2-[(4-methylpiperazin-1-yl)methyl]-5-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoate (CID 10053323) is methyl 2-[(4-methylpiperazin-1-yl)methyl]-5-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 2-[(4-methylpiperazin-1-yl)methyl]-5-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 2-[(4-methylpiperazin-1-yl)methyl]-5-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoate is COC(=O)c1cc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)ccc1CN1CCN(C)CC1.
What is the InChIKey of methyl 2-[(4-methylpiperazin-1-yl)methyl]-5-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoate?
The InChIKey is OEVCMNKMBMZAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O3/c1-21-6-9-25(18-28(21)36-31-33-12-10-27(35-31)23-5-4-11-32-19-23)34-29(39)22-7-8-24(26(17-22)30(40)41-3)20-38-15-13-37(2)14-16-38/h4-12,17-19H,13-16,20H2,1-3H3,(H,34,39)(H,33,35,36).
What are the key properties of methyl 2-[(4-methylpiperazin-1-yl)methyl]-5-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoate?
methyl 2-[(4-methylpiperazin-1-yl)methyl]-5-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoate has a molecular weight of 551.65 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylpiperazin-1-yl)methyl]-5-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoate is sourced from PubChem (CID 10053323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).