N-[3-[[[2-[4-(4-acetylpiperazin-1-yl)-3,5-difluoroanilino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

C26H26ClF2N7O2 — CID 118475632

IUPACN-[3-[[[2-[4-(4-acetylpiperazin-1-yl)-3,5-difluoroanilino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3cc(F)c(N4CCN(C(C)=O)CC4)c(F)c3)ncc2Cl)c1
InChIInChI=1S/C26H26ClF2N7O2/c1-3-23(38)32-18-6-4-5-17(11-18)14-30-25-20(27)15-31-26(34-25)33-19-12-21(28)24(22(29)13-19)36-9-7-35(8-10-36)16(2)37/h3-6,11-13,15H,1,7-10,14H2,2H3,(H,32,38)(H2,30,31,33,34)
InChIKeyVGJFZRRNSWPSFD-UHFFFAOYSA-N
MW541.99 g/mol
LogP4.56
Rot. Bonds8

About N-[3-[[[2-[4-(4-acetylpiperazin-1-yl)-3,5-difluoroanilino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

N-[3-[[[2-[4-(4-acetylpiperazin-1-yl)-3,5-difluoroanilino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 118475632) has the molecular formula C26H26ClF2N7O2 and a molecular weight of 541.99 g/mol. Its IUPAC name is N-[3-[[[2-[4-(4-acetylpiperazin-1-yl)-3,5-difluoroanilino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[[2-[4-(4-acetylpiperazin-1-yl)-3,5-difluoroanilino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
PubChem CID118475632
Molecular FormulaC26H26ClF2N7O2
Molecular Weight541.99 g/mol
Exact Mass541.18
IUPAC NameN-[3-[[[2-[4-(4-acetylpiperazin-1-yl)-3,5-difluoroanilino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CNc2nc(Nc3cc(F)c(N4CCN(C(C)=O)CC4)c(F)c3)ncc2Cl)c1
InChIInChI=1S/C26H26ClF2N7O2/c1-3-23(38)32-18-6-4-5-17(11-18)14-30-25-20(27)15-31-26(34-25)33-19-12-21(28)24(22(29)13-19)36-9-7-35(8-10-36)16(2)37/h3-6,11-13,15H,1,7-10,14H2,2H3,(H,32,38)(H2,30,31,33,34)
InChIKeyVGJFZRRNSWPSFD-UHFFFAOYSA-N
XLogP4.56
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.99
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-[4-(4-acetylpiperazin-1-yl)-3,5-difluoroanilino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[[2-[4-(4-acetylpiperazin-1-yl)-3,5-difluoroanilino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 118475632) is N-[3-[[[2-[4-(4-acetylpiperazin-1-yl)-3,5-difluoroanilino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[[2-[4-(4-acetylpiperazin-1-yl)-3,5-difluoroanilino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[[2-[4-(4-acetylpiperazin-1-yl)-3,5-difluoroanilino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2nc(Nc3cc(F)c(N4CCN(C(C)=O)CC4)c(F)c3)ncc2Cl)c1.
What is the InChIKey of N-[3-[[[2-[4-(4-acetylpiperazin-1-yl)-3,5-difluoroanilino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is VGJFZRRNSWPSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF2N7O2/c1-3-23(38)32-18-6-4-5-17(11-18)14-30-25-20(27)15-31-26(34-25)33-19-12-21(28)24(22(29)13-19)36-9-7-35(8-10-36)16(2)37/h3-6,11-13,15H,1,7-10,14H2,2H3,(H,32,38)(H2,30,31,33,34).
What are the key properties of N-[3-[[[2-[4-(4-acetylpiperazin-1-yl)-3,5-difluoroanilino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?
N-[3-[[[2-[4-(4-acetylpiperazin-1-yl)-3,5-difluoroanilino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 541.99 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-[4-(4-acetylpiperazin-1-yl)-3,5-difluoroanilino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118475632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).