N-[3-[[[5-chloro-2-[2,5-difluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

C25H26ClF2N7O — CID 118475675

IUPACN-[3-[[[5-chloro-2-[2,5-difluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3cc(F)c(N4CCN(C)CC4)cc3F)ncc2Cl)c1
InChIInChI=1S/C25H26ClF2N7O/c1-3-23(36)31-17-6-4-5-16(11-17)14-29-24-18(26)15-30-25(33-24)32-21-12-20(28)22(13-19(21)27)35-9-7-34(2)8-10-35/h3-6,11-13,15H,1,7-10,14H2,2H3,(H,31,36)(H2,29,30,32,33)
InChIKeyREPXBTZAEANJJR-UHFFFAOYSA-N
MW513.98 g/mol
LogP4.64
Rot. Bonds8

About N-[3-[[[5-chloro-2-[2,5-difluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

N-[3-[[[5-chloro-2-[2,5-difluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 118475675) has the molecular formula C25H26ClF2N7O and a molecular weight of 513.98 g/mol. Its IUPAC name is N-[3-[[[5-chloro-2-[2,5-difluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[[5-chloro-2-[2,5-difluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
PubChem CID118475675
Molecular FormulaC25H26ClF2N7O
Molecular Weight513.98 g/mol
Exact Mass513.19
IUPAC NameN-[3-[[[5-chloro-2-[2,5-difluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3cc(F)c(N4CCN(C)CC4)cc3F)ncc2Cl)c1
InChIInChI=1S/C25H26ClF2N7O/c1-3-23(36)31-17-6-4-5-16(11-17)14-29-24-18(26)15-30-25(33-24)32-21-12-20(28)22(13-19(21)27)35-9-7-34(2)8-10-35/h3-6,11-13,15H,1,7-10,14H2,2H3,(H,31,36)(H2,29,30,32,33)
InChIKeyREPXBTZAEANJJR-UHFFFAOYSA-N
XLogP4.64
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.98
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[[[5-chloro-2-[2,5-difluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide with MolForge

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Related Compounds

Prt-060318
CID 11493841
5-chloro-2-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768862
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-{2-[3-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108904
8-Ethyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330223
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 51
CID 5330237
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 64
CID 5330250
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 65
CID 5330251
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 66
CID 5330252
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 68
CID 5330254
8-cyclohexyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330256
2-Aminoquinazoline 31
CID 5330329
Pyrido[2,3-d]pyrimidin-7-one 5
CID 5330333

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[5-chloro-2-[2,5-difluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[[5-chloro-2-[2,5-difluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 118475675) is N-[3-[[[5-chloro-2-[2,5-difluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[[5-chloro-2-[2,5-difluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[[5-chloro-2-[2,5-difluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2nc(Nc3cc(F)c(N4CCN(C)CC4)cc3F)ncc2Cl)c1.
What is the InChIKey of N-[3-[[[5-chloro-2-[2,5-difluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is REPXBTZAEANJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF2N7O/c1-3-23(36)31-17-6-4-5-16(11-17)14-29-24-18(26)15-30-25(33-24)32-21-12-20(28)22(13-19(21)27)35-9-7-34(2)8-10-35/h3-6,11-13,15H,1,7-10,14H2,2H3,(H,31,36)(H2,29,30,32,33).
What are the key properties of N-[3-[[[5-chloro-2-[2,5-difluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
N-[3-[[[5-chloro-2-[2,5-difluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 513.98 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[5-chloro-2-[2,5-difluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118475675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).