N-(3,5-difluorophenyl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide

C20H24F2N6O — CID 50753236

IUPACN-(3,5-difluorophenyl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
SMILESCc1nc(N2CCCC2)cc(N2CCN(C(=O)Nc3cc(F)cc(F)c3)CC2)n1
InChIInChI=1S/C20H24F2N6O/c1-14-23-18(26-4-2-3-5-26)13-19(24-14)27-6-8-28(9-7-27)20(29)25-17-11-15(21)10-16(22)12-17/h10-13H,2-9H2,1H3,(H,25,29)
InChIKeyQWRBRYNXAIILIP-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.02
Rot. Bonds3

About N-(3,5-difluorophenyl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide

N-(3,5-difluorophenyl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 50753236) has the molecular formula C20H24F2N6O and a molecular weight of 402.45 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3,5-difluorophenyl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID50753236
Molecular FormulaC20H24F2N6O
Molecular Weight402.45 g/mol
Exact Mass402.20
IUPAC NameN-(3,5-difluorophenyl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
SMILESCc1nc(N2CCCC2)cc(N2CCN(C(=O)Nc3cc(F)cc(F)c3)CC2)n1
InChIInChI=1S/C20H24F2N6O/c1-14-23-18(26-4-2-3-5-26)13-19(24-14)27-6-8-28(9-7-27)20(29)25-17-11-15(21)10-16(22)12-17/h10-13H,2-9H2,1H3,(H,25,29)
InChIKeyQWRBRYNXAIILIP-UHFFFAOYSA-N
XLogP3.02
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-difluorophenyl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56919621
N-(3,4-dimethylphenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 50748089
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 50748059
N-(3-chlorophenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 47001299
N-(2-methylphenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 47001194
N-(3,4-dimethylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 50747897
N-(3,5-difluorophenyl)-4-[6-(2-methylpiperidin-1-yl)pyridazin-3-yl]piperazine-1-carboxamide
CID 122335723
N-(3,5-dimethylphenyl)-4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122334290
N-(3,5-difluorophenyl)-4-(6-morpholin-4-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122335147
N-(4-methylphenyl)-4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122342274
2-(4-fluorophenyl)-1-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 50944561
N-(3-chloro-4-methylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 56699154

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluorophenyl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-(3,5-difluorophenyl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide (CID 50753236) is N-(3,5-difluorophenyl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(3,5-difluorophenyl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(3,5-difluorophenyl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide is Cc1nc(N2CCCC2)cc(N2CCN(C(=O)Nc3cc(F)cc(F)c3)CC2)n1.
What is the InChIKey of N-(3,5-difluorophenyl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is QWRBRYNXAIILIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N6O/c1-14-23-18(26-4-2-3-5-26)13-19(24-14)27-6-8-28(9-7-27)20(29)25-17-11-15(21)10-16(22)12-17/h10-13H,2-9H2,1H3,(H,25,29).
What are the key properties of N-(3,5-difluorophenyl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
N-(3,5-difluorophenyl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 402.45 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluorophenyl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 50753236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).