N-(3-fluorophenyl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide

C20H25FN6O — CID 50747908

IUPACN-(3-fluorophenyl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
SMILESCc1nc(N2CCCC2)cc(N2CCN(C(=O)Nc3cccc(F)c3)CC2)n1
InChIInChI=1S/C20H25FN6O/c1-15-22-18(25-7-2-3-8-25)14-19(23-15)26-9-11-27(12-10-26)20(28)24-17-6-4-5-16(21)13-17/h4-6,13-14H,2-3,7-12H2,1H3,(H,24,28)
InChIKeyTXYUGSQZOZYSQZ-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.88
Rot. Bonds3

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

N-(3-fluorophenyl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 50747908) has the molecular formula C20H25FN6O and a molecular weight of 384.46 g/mol. Its IUPAC name is N-(3-fluorophenyl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID50747908
Molecular FormulaC20H25FN6O
Molecular Weight384.46 g/mol
Exact Mass384.21
IUPAC NameN-(3-fluorophenyl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
SMILESCc1nc(N2CCCC2)cc(N2CCN(C(=O)Nc3cccc(F)c3)CC2)n1
InChIInChI=1S/C20H25FN6O/c1-15-22-18(25-7-2-3-8-25)14-19(23-15)26-9-11-27(12-10-26)20(28)24-17-6-4-5-16(21)13-17/h4-6,13-14H,2-3,7-12H2,1H3,(H,24,28)
InChIKeyTXYUGSQZOZYSQZ-UHFFFAOYSA-N
XLogP2.88
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-Fluorophenyl)piperazin-1-yl]-4,6-dimethylpyrimidine
CID 3165129
N-(3-fluorophenyl)-6-methyl-2-(morpholin-4-yl)pyrimidin-4-amine
CID 921801
N-[4-(diethylamino)phenyl]-2-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]acetamide
CID 3240772
N-phenyl-4-(pyrimidin-2-yl)piperazine-1-carboxamide
CID 736391
1-(4-Fluorophenyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]-3-(pyridin-2-ylmethyl)urea
CID 11610606
4-(6-amino-5-((methoxyimino)methyl)pyrimidin-4-yl)-N-(4-(pyrrolidin-1-yl)phenyl)piperazine-1-carboxamide
CID 12004397
6-(4-methylpiperazin-1-yl)-4-N-phenylpyrimidine-2,4-diamine
CID 16061839
1-(4-Fluorophenyl)-3-propan-2-yl-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea
CID 44412901
4-(6-amino-5-((methoxyimino)methyl)pyrimidin-4-yl)-N-(4-(dimethylamino)phenyl)piperazine-1-carboxamide
CID 44433473
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-1-phenylpiperidine-4-carboxamide
CID 73671061
5-(4-Phenylpiperazin-1-yl)-6-propylpyrimidine-2,4-diamine
CID 57470745
(2Z)-6-(4-ethylpiperazin-1-yl)-2-[(2-fluorophenyl)imino]-5-nitro-1,2-dihydropyrimidin-4-amine
CID 3428898

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide (CID 50747908) is N-(3-fluorophenyl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide is Cc1nc(N2CCCC2)cc(N2CCN(C(=O)Nc3cccc(F)c3)CC2)n1.
What is the InChIKey of N-(3-fluorophenyl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is TXYUGSQZOZYSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O/c1-15-22-18(25-7-2-3-8-25)14-19(23-15)26-9-11-27(12-10-26)20(28)24-17-6-4-5-16(21)13-17/h4-6,13-14H,2-3,7-12H2,1H3,(H,24,28).
What are the key properties of N-(3-fluorophenyl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
N-(3-fluorophenyl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 384.46 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 50747908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).