2-[(1-ethylpyrazol-4-yl)amino]-4-[(2-fluoro-3-pyridinyl)methylamino]pyrimidine-5-carboxamide

C16H17FN8O — CID 165112320

IUPAC2-[(1-ethylpyrazol-4-yl)amino]-4-[(2-fluoro-3-pyridinyl)methylamino]pyrimidine-5-carboxamide
SMILESCCn1cc(Nc2ncc(C(N)=O)c(NCc3cccnc3F)n2)cn1
InChIInChI=1S/C16H17FN8O/c1-2-25-9-11(7-22-25)23-16-21-8-12(14(18)26)15(24-16)20-6-10-4-3-5-19-13(10)17/h3-5,7-9H,2,6H2,1H3,(H2,18,26)(H2,20,21,23,24)
InChIKeyCJHPBIYAJOATEB-UHFFFAOYSA-N
MW356.37 g/mol
LogP1.68
Rot. Bonds7

About 2-[(1-ethylpyrazol-4-yl)amino]-4-[(2-fluoro-3-pyridinyl)methylamino]pyrimidine-5-carboxamide

2-[(1-ethylpyrazol-4-yl)amino]-4-[(2-fluoro-3-pyridinyl)methylamino]pyrimidine-5-carboxamide (PubChem CID 165112320) has the molecular formula C16H17FN8O and a molecular weight of 356.37 g/mol. Its IUPAC name is 2-[(1-ethylpyrazol-4-yl)amino]-4-[(2-fluoro-3-pyridinyl)methylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(1-ethylpyrazol-4-yl)amino]-4-[(2-fluoro-3-pyridinyl)methylamino]pyrimidine-5-carboxamide
PubChem CID165112320
Molecular FormulaC16H17FN8O
Molecular Weight356.37 g/mol
Exact Mass356.15
IUPAC Name2-[(1-ethylpyrazol-4-yl)amino]-4-[(2-fluoro-3-pyridinyl)methylamino]pyrimidine-5-carboxamide
SMILESCCn1cc(Nc2ncc(C(N)=O)c(NCc3cccnc3F)n2)cn1
InChIInChI=1S/C16H17FN8O/c1-2-25-9-11(7-22-25)23-16-21-8-12(14(18)26)15(24-16)20-6-10-4-3-5-19-13(10)17/h3-5,7-9H,2,6H2,1H3,(H2,18,26)(H2,20,21,23,24)
InChIKeyCJHPBIYAJOATEB-UHFFFAOYSA-N
XLogP1.68
TPSA123.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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N-[(1S,2R)-2-fluorocyclopropyl]-5-[[1-(3-fluoro-2-pyridinyl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrazol-4-yl)amino]-4-[(2-fluoro-3-pyridinyl)methylamino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(1-ethylpyrazol-4-yl)amino]-4-[(2-fluoro-3-pyridinyl)methylamino]pyrimidine-5-carboxamide (CID 165112320) is 2-[(1-ethylpyrazol-4-yl)amino]-4-[(2-fluoro-3-pyridinyl)methylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(1-ethylpyrazol-4-yl)amino]-4-[(2-fluoro-3-pyridinyl)methylamino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(1-ethylpyrazol-4-yl)amino]-4-[(2-fluoro-3-pyridinyl)methylamino]pyrimidine-5-carboxamide is CCn1cc(Nc2ncc(C(N)=O)c(NCc3cccnc3F)n2)cn1.
What is the InChIKey of 2-[(1-ethylpyrazol-4-yl)amino]-4-[(2-fluoro-3-pyridinyl)methylamino]pyrimidine-5-carboxamide?
The InChIKey is CJHPBIYAJOATEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN8O/c1-2-25-9-11(7-22-25)23-16-21-8-12(14(18)26)15(24-16)20-6-10-4-3-5-19-13(10)17/h3-5,7-9H,2,6H2,1H3,(H2,18,26)(H2,20,21,23,24).
What are the key properties of 2-[(1-ethylpyrazol-4-yl)amino]-4-[(2-fluoro-3-pyridinyl)methylamino]pyrimidine-5-carboxamide?
2-[(1-ethylpyrazol-4-yl)amino]-4-[(2-fluoro-3-pyridinyl)methylamino]pyrimidine-5-carboxamide has a molecular weight of 356.37 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrazol-4-yl)amino]-4-[(2-fluoro-3-pyridinyl)methylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 165112320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).