4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid

C20H19ClFN5O2 — CID 142637898

IUPAC4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cn2)CC1
InChIInChI=1S/C20H19ClFN5O2/c21-15-7-13(5-6-16(15)22)27-19-14-8-18(23-9-17(14)24-10-25-19)26-12-3-1-11(2-4-12)20(28)29/h5-12H,1-4H2,(H,23,26)(H,28,29)(H,24,25,27)
InChIKeyLJAAYWBQULDGFA-UHFFFAOYSA-N
MW415.86 g/mol
LogP4.62
Rot. Bonds5

About 4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid

4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 142637898) has the molecular formula C20H19ClFN5O2 and a molecular weight of 415.86 g/mol. Its IUPAC name is 4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID142637898
Molecular FormulaC20H19ClFN5O2
Molecular Weight415.86 g/mol
Exact Mass415.12
IUPAC Name4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cn2)CC1
InChIInChI=1S/C20H19ClFN5O2/c21-15-7-13(5-6-16(15)22)27-19-14-8-18(23-9-17(14)24-10-25-19)26-12-3-1-11(2-4-12)20(28)29/h5-12H,1-4H2,(H,23,26)(H,28,29)(H,24,25,27)
InChIKeyLJAAYWBQULDGFA-UHFFFAOYSA-N
XLogP4.62
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-2-ynamide
CID 11632391
6-N-(3-chloro-4-fluorophenyl)-4-N-cyclopropylpyrimidine-4,6-diamine
CID 112854795
N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(4-methylpiperazin-1-yl)pent-2-ynamide
CID 139834848
1-[4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]ethanone
CID 18967377
N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-5-(4-methylpiperazin-1-yl)pent-2-ynamide
CID 11518389
N-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-phenylacetamide
CID 18967388
6-(4-anilinocyclohexyl)oxy-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 69204918
2-[4-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxypiperidin-1-yl]acetyl bromide
CID 141076235
6-N-(3-chloro-4-fluorophenyl)-4-N-cyclohexylpyrimidine-4,5,6-triamine
CID 19135885
4-[2-chloro-4-[[6-(prop-2-enoylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
CID 90789925
[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea
CID 127048977
N-(3-chloro-4-fluorophenyl)-6-cyclobutyloxypyrimido[5,4-d]pyrimidin-4-amine
CID 19709423

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid (CID 142637898) is 4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cn2)CC1.
What is the InChIKey of 4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is LJAAYWBQULDGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5O2/c21-15-7-13(5-6-16(15)22)27-19-14-8-18(23-9-17(14)24-10-25-19)26-12-3-1-11(2-4-12)20(28)29/h5-12H,1-4H2,(H,23,26)(H,28,29)(H,24,25,27).
What are the key properties of 4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid?
4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 415.86 g/mol, XLogP of 4.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 142637898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).