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

C32H30ClN9O4 — CID 162650830

IUPAC2-[[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
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(CNc3c(NCCNC(=O)/C(C#N)=C/C4CC4)c(=O)c3=O)cc2)ncc1Cl
InChIInChI=1S/C32H30ClN9O4/c1-35-31(46)22-4-2-3-5-24(22)41-29-23(33)17-39-32(42-29)40-21-10-8-19(9-11-21)16-38-26-25(27(43)28(26)44)36-12-13-37-30(45)20(15-34)14-18-6-7-18/h2-5,8-11,14,17-18,36,38H,6-7,12-13,16H2,1H3,(H,35,46)(H,37,45)(H2,39,40,41,42)/b20-14+
InChIKeyNTYSXVNDTBLJBP-XSFVSMFZSA-N
MW640.10 g/mol
LogP3.57
Rot. Bonds14

About 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

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 (PubChem CID 162650830) has the molecular formula C32H30ClN9O4 and a molecular weight of 640.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID162650830
Molecular FormulaC32H30ClN9O4
Molecular Weight640.10 g/mol
Exact Mass639.21
IUPAC Name2-[[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
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(CNc3c(NCCNC(=O)/C(C#N)=C/C4CC4)c(=O)c3=O)cc2)ncc1Cl
InChIInChI=1S/C32H30ClN9O4/c1-35-31(46)22-4-2-3-5-24(22)41-29-23(33)17-39-32(42-29)40-21-10-8-19(9-11-21)16-38-26-25(27(43)28(26)44)36-12-13-37-30(45)20(15-34)14-18-6-7-18/h2-5,8-11,14,17-18,36,38H,6-7,12-13,16H2,1H3,(H,35,46)(H,37,45)(H2,39,40,41,42)/b20-14+
InChIKeyNTYSXVNDTBLJBP-XSFVSMFZSA-N
XLogP3.57
TPSA190.03 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.10
LogP ≤ 53.57
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'}

Analyze 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 with MolForge

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Related Compounds

N-[4-cyano-2-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548395
LS88MQ4Usv
CID 118973614
N-[(3R)-8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide
CID 56597775
N-[4-cyano-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 58548329
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
2-[[5-Chloro-2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide
CID 90667145
2-(4-cyanoanilino)-4-[4-[(E)-2-cyanoethenyl]anilino]-N-[2-(dimethylamino)ethyl]pyrimidine-5-carboxamide
CID 145988933
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
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
2-[5-Chloro-2-(1-methyl-2-oxo-2,3,4,5-tetrahydro-1h-benzo[b]azepin-7-ylamino)-pyrimidin-4-ylamino]-benzamide
CID 25157323
2-[5-Chloro-2-(2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-8-ylamino)-pyrimidin-4-ylamino]-3-fluoro-N-methyl-benzamide
CID 46869122
Diethyl {4-[(5-chloro-4-{[2-(methylcarbamoyl)phenyl]amino}pyrimidin-2-yl)amino]benzyl}phosphonate
CID 49821674

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(CNc3c(NCCNC(=O)/C(C#N)=C/C4CC4)c(=O)c3=O)cc2)ncc1Cl.
What is the InChIKey of 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?
The InChIKey is NTYSXVNDTBLJBP-XSFVSMFZSA-N. The full InChI is InChI=1S/C32H30ClN9O4/c1-35-31(46)22-4-2-3-5-24(22)41-29-23(33)17-39-32(42-29)40-21-10-8-19(9-11-21)16-38-26-25(27(43)28(26)44)36-12-13-37-30(45)20(15-34)14-18-6-7-18/h2-5,8-11,14,17-18,36,38H,6-7,12-13,16H2,1H3,(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-3-cyclopropylprop-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-3-cyclopropylprop-2-enoyl]amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 640.10 g/mol, XLogP of 3.57, 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-3-cyclopropylprop-2-enoyl]amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 162650830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).