N-[(2,4-difluorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

C28H30F3N5O — CID 90887212

IUPACN-[(2,4-difluorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
SMILESCN1CCN(c2ncc(C(=O)NCc3ccc(F)cc3F)c(C3(c4ccc(F)cc4)CCCC3)n2)CC1
InChIInChI=1S/C28H30F3N5O/c1-35-12-14-36(15-13-35)27-33-18-23(26(37)32-17-19-4-7-22(30)16-24(19)31)25(34-27)28(10-2-3-11-28)20-5-8-21(29)9-6-20/h4-9,16,18H,2-3,10-15,17H2,1H3,(H,32,37)
InChIKeyCSTCZSDBMAXLEY-UHFFFAOYSA-N
MW509.58 g/mol
LogP4.44
Rot. Bonds6

About N-[(2,4-difluorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

N-[(2,4-difluorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide (PubChem CID 90887212) has the molecular formula C28H30F3N5O and a molecular weight of 509.58 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
PubChem CID90887212
Molecular FormulaC28H30F3N5O
Molecular Weight509.58 g/mol
Exact Mass509.24
IUPAC NameN-[(2,4-difluorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
SMILESCN1CCN(c2ncc(C(=O)NCc3ccc(F)cc3F)c(C3(c4ccc(F)cc4)CCCC3)n2)CC1
InChIInChI=1S/C28H30F3N5O/c1-35-12-14-36(15-13-35)27-33-18-23(26(37)32-17-19-4-7-22(30)16-24(19)31)25(34-27)28(10-2-3-11-28)20-5-8-21(29)9-6-20/h4-9,16,18H,2-3,10-15,17H2,1H3,(H,32,37)
InChIKeyCSTCZSDBMAXLEY-UHFFFAOYSA-N
XLogP4.44
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide (CID 90887212) is N-[(2,4-difluorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide is CN1CCN(c2ncc(C(=O)NCc3ccc(F)cc3F)c(C3(c4ccc(F)cc4)CCCC3)n2)CC1.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
The InChIKey is CSTCZSDBMAXLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O/c1-35-12-14-36(15-13-35)27-33-18-23(26(37)32-17-19-4-7-22(30)16-24(19)31)25(34-27)28(10-2-3-11-28)20-5-8-21(29)9-6-20/h4-9,16,18H,2-3,10-15,17H2,1H3,(H,32,37).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
N-[(2,4-difluorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide has a molecular weight of 509.58 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-4-[1-(4-fluorophenyl)cyclopentyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 90887212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).