[4-[difluoromethyl-[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone

C18H20F3N5O3 — CID 54754710

IUPAC[4-[difluoromethyl-[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
SMILESCNc1nc(N(c2ccc(C(=O)N3CCOCC3)cc2OC)C(F)F)ncc1F
InChIInChI=1S/C18H20F3N5O3/c1-22-15-12(19)10-23-18(24-15)26(17(20)21)13-4-3-11(9-14(13)28-2)16(27)25-5-7-29-8-6-25/h3-4,9-10,17H,5-8H2,1-2H3,(H,22,23,24)
InChIKeyFARCKLFQUYGFFC-UHFFFAOYSA-N
MW411.38 g/mol
LogP2.50
Rot. Bonds6

About [4-[difluoromethyl-[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone

[4-[difluoromethyl-[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone (PubChem CID 54754710) has the molecular formula C18H20F3N5O3 and a molecular weight of 411.38 g/mol. Its IUPAC name is [4-[difluoromethyl-[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[difluoromethyl-[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
PubChem CID54754710
Molecular FormulaC18H20F3N5O3
Molecular Weight411.38 g/mol
Exact Mass411.15
IUPAC Name[4-[difluoromethyl-[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
SMILESCNc1nc(N(c2ccc(C(=O)N3CCOCC3)cc2OC)C(F)F)ncc1F
InChIInChI=1S/C18H20F3N5O3/c1-22-15-12(19)10-23-18(24-15)26(17(20)21)13-4-3-11(9-14(13)28-2)16(27)25-5-7-29-8-6-25/h3-4,9-10,17H,5-8H2,1-2H3,(H,22,23,24)
InChIKeyFARCKLFQUYGFFC-UHFFFAOYSA-N
XLogP2.50
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze [4-[difluoromethyl-[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[difluoromethyl-[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[difluoromethyl-[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone (CID 54754710) is [4-[difluoromethyl-[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[difluoromethyl-[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[difluoromethyl-[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone is CNc1nc(N(c2ccc(C(=O)N3CCOCC3)cc2OC)C(F)F)ncc1F.
What is the InChIKey of [4-[difluoromethyl-[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone?
The InChIKey is FARCKLFQUYGFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O3/c1-22-15-12(19)10-23-18(24-15)26(17(20)21)13-4-3-11(9-14(13)28-2)16(27)25-5-7-29-8-6-25/h3-4,9-10,17H,5-8H2,1-2H3,(H,22,23,24).
What are the key properties of [4-[difluoromethyl-[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone?
[4-[difluoromethyl-[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone has a molecular weight of 411.38 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[difluoromethyl-[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 54754710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).