2-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide

C32H40ClN9O3 — CID 129282027

IUPAC2-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)c(OC)cc1N1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C32H40ClN9O3/c1-5-29(43)36-25-18-26(28(45-4)19-27(25)42-16-14-41(15-17-42)21-10-12-40(3)13-11-21)38-32-35-20-23(33)30(39-32)37-24-9-7-6-8-22(24)31(44)34-2/h5-9,18-21H,1,10-17H2,2-4H3,(H,34,44)(H,36,43)(H2,35,37,38,39)
InChIKeyYEJZNMCLNJNFMM-UHFFFAOYSA-N
MW634.19 g/mol
LogP4.33
Rot. Bonds10

About 2-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 129282027) has the molecular formula C32H40ClN9O3 and a molecular weight of 634.19 g/mol. Its IUPAC name is 2-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID129282027
Molecular FormulaC32H40ClN9O3
Molecular Weight634.19 g/mol
Exact Mass633.29
IUPAC Name2-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)c(OC)cc1N1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C32H40ClN9O3/c1-5-29(43)36-25-18-26(28(45-4)19-27(25)42-16-14-41(15-17-42)21-10-12-40(3)13-11-21)38-32-35-20-23(33)30(39-32)37-24-9-7-6-8-22(24)31(44)34-2/h5-9,18-21H,1,10-17H2,2-4H3,(H,34,44)(H,36,43)(H2,35,37,38,39)
InChIKeyYEJZNMCLNJNFMM-UHFFFAOYSA-N
XLogP4.33
TPSA126.99 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.19
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide with MolForge

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Related Compounds

Vs-4718
CID 25073775
2-((5-chloro-2-((2-methoxy-4-morpholin-4-ylphenyl)amino)pyrimidin-4-yl)amino)-N-methylbenzamide
CID 9934347
Xmd8-92
CID 46843772
Lrrk2-IN-1
CID 46843906
6H-Pyrimido[4,5-b][1,4]benzodiazepin-6-one, 5,11-dihydro-2-[[2-methoxy-4-(4-methyl-1-piperazinyl)phenyl]amino]-11-methyl-
CID 53322923
Jak3-IN-1
CID 92042864
Dclk1-IN-1
CID 134457640
2-{[2-({2-methoxy-4-[4-(propan-2-yl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
CID 25218613
N-(2,6-diethylphenyl)-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide
CID 122632882
2-[2-Methoxy-4-(4-methyl-1-piperazinyl)anilino]-5,11-dimethyl-6-pyrimido[4,5-b][1,4]benzodiazepinone
CID 46844147
11-Cyclopentyl-2-[[2-Methoxy-4-[4-(4-Methylpiperazin-1-Yl)piperidin-1-Yl]carbonyl-Phenyl]amino]-5-Methyl-Pyrimido[4,5-B][1,4]benzodiazepin-6-One
CID 60167571
5-ethyl-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-11-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
CID 134457974

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 129282027) is 2-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)c(OC)cc1N1CCN(C2CCN(C)CC2)CC1.
What is the InChIKey of 2-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is YEJZNMCLNJNFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN9O3/c1-5-29(43)36-25-18-26(28(45-4)19-27(25)42-16-14-41(15-17-42)21-10-12-40(3)13-11-21)38-32-35-20-23(33)30(39-32)37-24-9-7-6-8-22(24)31(44)34-2/h5-9,18-21H,1,10-17H2,2-4H3,(H,34,44)(H,36,43)(H2,35,37,38,39).
What are the key properties of 2-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 634.19 g/mol, XLogP of 4.33, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 129282027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).