2-[(2-fluorophenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide

C21H21FN8O2 — CID 59569228

IUPAC2-[(2-fluorophenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
SMILESO=C(Nc1nccc(C(=O)Nc2cnccc2N2CCNCC2)n1)Nc1ccccc1F
InChIInChI=1S/C21H21FN8O2/c22-14-3-1-2-4-15(14)28-21(32)29-20-25-8-5-16(27-20)19(31)26-17-13-24-7-6-18(17)30-11-9-23-10-12-30/h1-8,13,23H,9-12H2,(H,26,31)(H2,25,27,28,29,32)
InChIKeySXRSSDQAMAAIHL-UHFFFAOYSA-N
MW436.45 g/mol
LogP2.32
Rot. Bonds5

About 2-[(2-fluorophenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide

2-[(2-fluorophenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide (PubChem CID 59569228) has the molecular formula C21H21FN8O2 and a molecular weight of 436.45 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(2-fluorophenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
PubChem CID59569228
Molecular FormulaC21H21FN8O2
Molecular Weight436.45 g/mol
Exact Mass436.18
IUPAC Name2-[(2-fluorophenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
SMILESO=C(Nc1nccc(C(=O)Nc2cnccc2N2CCNCC2)n1)Nc1ccccc1F
InChIInChI=1S/C21H21FN8O2/c22-14-3-1-2-4-15(14)28-21(32)29-20-25-8-5-16(27-20)19(31)26-17-13-24-7-6-18(17)30-11-9-23-10-12-30/h1-8,13,23H,9-12H2,(H,26,31)(H2,25,27,28,29,32)
InChIKeySXRSSDQAMAAIHL-UHFFFAOYSA-N
XLogP2.32
TPSA124.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
CID 143750716
2-(1-benzofuran-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
CID 59569340
6-[(2-methoxyphenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide
CID 25176017
N-(4-piperazin-1-yl-3-pyridinyl)-6-pyridin-4-ylpyridine-2-carboxamide
CID 25176181
2-(5-fluoro-1,3-dihydroisoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
CID 59569248
2-(2-fluoroanilino)-N-(2-morpholin-4-ylphenyl)pyrimidine-4-carboxamide
CID 109316472
2-(4-methylsulfonylphenyl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
CID 59569287
2-(6-methoxy-3-pyridinyl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
CID 59569279
6-(1H-benzimidazol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide
CID 25174250
N-(4-piperazin-1-yl-3-pyridinyl)-6-thiophen-2-ylpyridine-2-carboxamide
CID 25176508
6-(3-aminophenyl)-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide;6-(4-aminophenyl)-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide
CID 143750721
2-[4-(4-methoxyphenyl)pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
CID 59569478

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-[(2-fluorophenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide (CID 59569228) is 2-[(2-fluorophenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(2-fluorophenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-[(2-fluorophenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide is O=C(Nc1nccc(C(=O)Nc2cnccc2N2CCNCC2)n1)Nc1ccccc1F.
What is the InChIKey of 2-[(2-fluorophenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?
The InChIKey is SXRSSDQAMAAIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN8O2/c22-14-3-1-2-4-15(14)28-21(32)29-20-25-8-5-16(27-20)19(31)26-17-13-24-7-6-18(17)30-11-9-23-10-12-30/h1-8,13,23H,9-12H2,(H,26,31)(H2,25,27,28,29,32).
What are the key properties of 2-[(2-fluorophenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?
2-[(2-fluorophenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide has a molecular weight of 436.45 g/mol, XLogP of 2.32, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 59569228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).