2-[[5-chloro-2-[4-[[[2-[2-[[(E)-2-cyano-4-methylpent-2-enoyl]amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide

C32H32ClN9O4 — CID 162665311

IUPAC2-[[5-chloro-2-[4-[[[2-[2-[[(E)-2-cyano-4-methylpent-2-enoyl]amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(CNc3c(NCCNC(=O)/C(C#N)=C/C(C)C)c(=O)c3=O)cc2)ncc1Cl
InChIInChI=1S/C32H32ClN9O4/c1-18(2)14-20(15-34)30(45)37-13-12-36-25-26(28(44)27(25)43)38-16-19-8-10-21(11-9-19)40-32-39-17-23(33)29(42-32)41-24-7-5-4-6-22(24)31(46)35-3/h4-11,14,17-18,36,38H,12-13,16H2,1-3H3,(H,35,46)(H,37,45)(H2,39,40,41,42)/b20-14+
InChIKeyHKMFURWCSXCSMM-XSFVSMFZSA-N
MW642.12 g/mol
LogP3.82
Rot. Bonds14

About 2-[[5-chloro-2-[4-[[[2-[2-[[(E)-2-cyano-4-methylpent-2-enoyl]amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-[4-[[[2-[2-[[(E)-2-cyano-4-methylpent-2-enoyl]amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 162665311) has the molecular formula C32H32ClN9O4 and a molecular weight of 642.12 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[[[2-[2-[[(E)-2-cyano-4-methylpent-2-enoyl]amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-[[[2-[2-[[(E)-2-cyano-4-methylpent-2-enoyl]amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID162665311
Molecular FormulaC32H32ClN9O4
Molecular Weight642.12 g/mol
Exact Mass641.23
IUPAC Name2-[[5-chloro-2-[4-[[[2-[2-[[(E)-2-cyano-4-methylpent-2-enoyl]amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(CNc3c(NCCNC(=O)/C(C#N)=C/C(C)C)c(=O)c3=O)cc2)ncc1Cl
InChIInChI=1S/C32H32ClN9O4/c1-18(2)14-20(15-34)30(45)37-13-12-36-25-26(28(44)27(25)43)38-16-19-8-10-21(11-9-19)40-32-39-17-23(33)29(42-32)41-24-7-5-4-6-22(24)31(46)35-3/h4-11,14,17-18,36,38H,12-13,16H2,1-3H3,(H,35,46)(H,37,45)(H2,39,40,41,42)/b20-14+
InChIKeyHKMFURWCSXCSMM-XSFVSMFZSA-N
XLogP3.82
TPSA190.03 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.12
LogP ≤ 53.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 118973614
2-[5-Chloro-2-(1-ethyl-5,5-dimethyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-8-ylamino)-pyrimidin-4-ylamino]-3-fluoro-N-methyl-benzamide
CID 50942314
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CID 70702149
2-[[5-chloro-2-[4-[[[3,4-dioxo-2-[2-(prop-2-enoylamino)ethylamino]cyclobuten-1-yl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 162652781
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CID 60138156
4-[(4-{2-[(2,2-Dimethylpropyl)amino]-2-Oxoethyl}phenyl)amino]-2-Phenylpyrimidine-5-Carboxamide
CID 71741428
2-[[5-Chloro-2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide
CID 90667145
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CID 145988933
2-[[5-chloro-2-[4-[[[2-[2-[[(E)-2-cyano-3-cyclopropylprop-2-enoyl]amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 162650830
2-[5-Chloro-2-(1-methyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-7-ylamino)-pyrimidin-4-ylamino]-N-methyl-benzamide
CID 24779728

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-[[[2-[2-[[(E)-2-cyano-4-methylpent-2-enoyl]amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[4-[[[2-[2-[[(E)-2-cyano-4-methylpent-2-enoyl]amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 162665311) is 2-[[5-chloro-2-[4-[[[2-[2-[[(E)-2-cyano-4-methylpent-2-enoyl]amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[4-[[[2-[2-[[(E)-2-cyano-4-methylpent-2-enoyl]amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[4-[[[2-[2-[[(E)-2-cyano-4-methylpent-2-enoyl]amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(CNc3c(NCCNC(=O)/C(C#N)=C/C(C)C)c(=O)c3=O)cc2)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[4-[[[2-[2-[[(E)-2-cyano-4-methylpent-2-enoyl]amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is HKMFURWCSXCSMM-XSFVSMFZSA-N. The full InChI is InChI=1S/C32H32ClN9O4/c1-18(2)14-20(15-34)30(45)37-13-12-36-25-26(28(44)27(25)43)38-16-19-8-10-21(11-9-19)40-32-39-17-23(33)29(42-32)41-24-7-5-4-6-22(24)31(46)35-3/h4-11,14,17-18,36,38H,12-13,16H2,1-3H3,(H,35,46)(H,37,45)(H2,39,40,41,42)/b20-14+.
What are the key properties of 2-[[5-chloro-2-[4-[[[2-[2-[[(E)-2-cyano-4-methylpent-2-enoyl]amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-chloro-2-[4-[[[2-[2-[[(E)-2-cyano-4-methylpent-2-enoyl]amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 642.12 g/mol, XLogP of 3.82, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[4-[[[2-[2-[[(E)-2-cyano-4-methylpent-2-enoyl]amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 162665311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).