4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide

C21H24FN7O3 — CID 154628193

IUPAC4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
SMILESCOc1cccc(F)c1CNc1nc(Nc2cnn(C3CCOCC3)c2)ncc1C(N)=O
InChIInChI=1S/C21H24FN7O3/c1-31-18-4-2-3-17(22)15(18)10-24-20-16(19(23)30)11-25-21(28-20)27-13-9-26-29(12-13)14-5-7-32-8-6-14/h2-4,9,11-12,14H,5-8,10H2,1H3,(H2,23,30)(H2,24,25,27,28)
InChIKeyRVUUYYGYSXNUNC-UHFFFAOYSA-N
MW441.47 g/mol
LogP2.63
Rot. Bonds8

About 4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide

4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide (PubChem CID 154628193) has the molecular formula C21H24FN7O3 and a molecular weight of 441.47 g/mol. Its IUPAC name is 4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
PubChem CID154628193
Molecular FormulaC21H24FN7O3
Molecular Weight441.47 g/mol
Exact Mass441.19
IUPAC Name4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
SMILESCOc1cccc(F)c1CNc1nc(Nc2cnn(C3CCOCC3)c2)ncc1C(N)=O
InChIInChI=1S/C21H24FN7O3/c1-31-18-4-2-3-17(22)15(18)10-24-20-16(19(23)30)11-25-21(28-20)27-13-9-26-29(12-13)14-5-7-32-8-6-14/h2-4,9,11-12,14H,5-8,10H2,1H3,(H2,23,30)(H2,24,25,27,28)
InChIKeyRVUUYYGYSXNUNC-UHFFFAOYSA-N
XLogP2.63
TPSA129.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide with MolForge

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US10246466, Example 20
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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide (CID 154628193) is 4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide is COc1cccc(F)c1CNc1nc(Nc2cnn(C3CCOCC3)c2)ncc1C(N)=O.
What is the InChIKey of 4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is RVUUYYGYSXNUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O3/c1-31-18-4-2-3-17(22)15(18)10-24-20-16(19(23)30)11-25-21(28-20)27-13-9-26-29(12-13)14-5-7-32-8-6-14/h2-4,9,11-12,14H,5-8,10H2,1H3,(H2,23,30)(H2,24,25,27,28).
What are the key properties of 4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide?
4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 441.47 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-6-methoxyphenyl)methylamino]-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 154628193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).