N-[5-[[5-chloro-4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

C25H26ClF2N7O2 — CID 129281738

IUPACN-[5-[[5-chloro-4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3c(F)cccc3F)n2)c(OC)cc1N1CCN(C)CC1
InChIInChI=1S/C25H26ClF2N7O2/c1-4-22(36)30-18-12-19(21(37-3)13-20(18)35-10-8-34(2)9-11-35)31-25-29-14-15(26)24(33-25)32-23-16(27)6-5-7-17(23)28/h4-7,12-14H,1,8-11H2,2-3H3,(H,30,36)(H2,29,31,32,33)
InChIKeyKDKJXGKOERCAPF-UHFFFAOYSA-N
MW529.98 g/mol
LogP4.78
Rot. Bonds8

About N-[5-[[5-chloro-4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

N-[5-[[5-chloro-4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 129281738) has the molecular formula C25H26ClF2N7O2 and a molecular weight of 529.98 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[5-chloro-4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
PubChem CID129281738
Molecular FormulaC25H26ClF2N7O2
Molecular Weight529.98 g/mol
Exact Mass529.18
IUPAC NameN-[5-[[5-chloro-4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3c(F)cccc3F)n2)c(OC)cc1N1CCN(C)CC1
InChIInChI=1S/C25H26ClF2N7O2/c1-4-22(36)30-18-12-19(21(37-3)13-20(18)35-10-8-34(2)9-11-35)31-25-29-14-15(26)24(33-25)32-23-16(27)6-5-7-17(23)28/h4-7,12-14H,1,8-11H2,2-3H3,(H,30,36)(H2,29,31,32,33)
InChIKeyKDKJXGKOERCAPF-UHFFFAOYSA-N
XLogP4.78
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.98
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[5-[[5-chloro-4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (CID 129281738) is N-[5-[[5-chloro-4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[5-chloro-4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[5-chloro-4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3c(F)cccc3F)n2)c(OC)cc1N1CCN(C)CC1.
What is the InChIKey of N-[5-[[5-chloro-4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The InChIKey is KDKJXGKOERCAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF2N7O2/c1-4-22(36)30-18-12-19(21(37-3)13-20(18)35-10-8-34(2)9-11-35)31-25-29-14-15(26)24(33-25)32-23-16(27)6-5-7-17(23)28/h4-7,12-14H,1,8-11H2,2-3H3,(H,30,36)(H2,29,31,32,33).
What are the key properties of N-[5-[[5-chloro-4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
N-[5-[[5-chloro-4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 529.98 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-chloro-4-(2,6-difluoroanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 129281738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).