1-(4-fluorophenyl)-3-[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-2-yl]urea

C21H15F4N7O — CID 135240217

IUPAC1-(4-fluorophenyl)-3-[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-2-yl]urea
SMILESO=C(Nc1ccc(F)cc1)Nc1nc(NCc2cccnc2C(F)(F)F)c2cccnc2n1
InChIInChI=1S/C21H15F4N7O/c22-13-5-7-14(8-6-13)29-20(33)32-19-30-17-15(4-2-10-27-17)18(31-19)28-11-12-3-1-9-26-16(12)21(23,24)25/h1-10H,11H2,(H3,27,28,29,30,31,32,33)
InChIKeyPSYKISIPNWQSLP-UHFFFAOYSA-N
MW457.39 g/mol
LogP4.83
Rot. Bonds5

About 1-(4-fluorophenyl)-3-[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-2-yl]urea

1-(4-fluorophenyl)-3-[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-2-yl]urea (PubChem CID 135240217) has the molecular formula C21H15F4N7O and a molecular weight of 457.39 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-2-yl]urea
PubChem CID135240217
Molecular FormulaC21H15F4N7O
Molecular Weight457.39 g/mol
Exact Mass457.13
IUPAC Name1-(4-fluorophenyl)-3-[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-2-yl]urea
SMILESO=C(Nc1ccc(F)cc1)Nc1nc(NCc2cccnc2C(F)(F)F)c2cccnc2n1
InChIInChI=1S/C21H15F4N7O/c22-13-5-7-14(8-6-13)29-20(33)32-19-30-17-15(4-2-10-27-17)18(31-19)28-11-12-3-1-9-26-16(12)21(23,24)25/h1-10H,11H2,(H3,27,28,29,30,31,32,33)
InChIKeyPSYKISIPNWQSLP-UHFFFAOYSA-N
XLogP4.83
TPSA104.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(4-fluorophenyl)-3-[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-2-yl]urea with MolForge

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Related Compounds

2-N-(oxetan-3-yl)-4-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 146234521
1-(4-fluorophenyl)-3-pyrimidin-2-ylurea
CID 4066669
2-[3-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-1-yl]-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-4-amine
CID 162608585
2-[4-(trifluoromethyl)pyrazol-1-yl]-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-4-amine
CID 135240573
2-(4-methylsulfonylpiperidin-1-yl)-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-4-amine
CID 146234482
2-(3-methylpiperidin-1-yl)-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-4-amine
CID 146234498
2-(3-methylmorpholin-4-yl)-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-4-amine
CID 135240090
2-[(3S)-3-methylmorpholin-4-yl]-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-4-amine;hydrochloride
CID 171390138
2-[2-(trifluoromethoxymethyl)pyrrolidin-1-yl]-N-[[2-(trifluoromethyl)-3-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-4-amine
CID 135240191
1-(4-fluorophenyl)-3-[2-(hydroxymethyl)phenyl]urea
CID 61497811
1-(4-fluorophenyl)-3-pyridin-2-ylurea
CID 17267918
2-[(3-ethylazetidin-1-yl)methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-4-amine
CID 170371700

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-2-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-2-yl]urea (CID 135240217) is 1-(4-fluorophenyl)-3-[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-2-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-2-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-2-yl]urea is O=C(Nc1ccc(F)cc1)Nc1nc(NCc2cccnc2C(F)(F)F)c2cccnc2n1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-2-yl]urea?
The InChIKey is PSYKISIPNWQSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N7O/c22-13-5-7-14(8-6-13)29-20(33)32-19-30-17-15(4-2-10-27-17)18(31-19)28-11-12-3-1-9-26-16(12)21(23,24)25/h1-10H,11H2,(H3,27,28,29,30,31,32,33).
What are the key properties of 1-(4-fluorophenyl)-3-[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-2-yl]urea?
1-(4-fluorophenyl)-3-[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-2-yl]urea has a molecular weight of 457.39 g/mol, XLogP of 4.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]pyrido[2,3-d]pyrimidin-2-yl]urea is sourced from PubChem (CID 135240217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).