4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid

C20H19ClFN5O2 — CID 67627136

IUPAC4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C20H19ClFN5O2/c21-14-9-13(5-6-15(14)22)26-19-18-16(23-10-24-19)7-8-17(27-18)25-12-3-1-11(2-4-12)20(28)29/h5-12H,1-4H2,(H,25,27)(H,28,29)(H,23,24,26)
InChIKeyVBAHSYGZRWEVDH-UHFFFAOYSA-N
MW415.86 g/mol
LogP4.62
Rot. Bonds5

About 4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid

4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 67627136) 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[3,2-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID67627136
Molecular FormulaC20H19ClFN5O2
Molecular Weight415.86 g/mol
Exact Mass415.12
IUPAC Name4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C20H19ClFN5O2/c21-14-9-13(5-6-15(14)22)26-19-18-16(23-10-24-19)7-8-17(27-18)25-12-3-1-11(2-4-12)20(28)29/h5-12H,1-4H2,(H,25,27)(H,28,29)(H,23,24,26)
InChIKeyVBAHSYGZRWEVDH-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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid (CID 67627136) is 4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1.
What is the InChIKey of 4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is VBAHSYGZRWEVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5O2/c21-14-9-13(5-6-15(14)22)26-19-18-16(23-10-24-19)7-8-17(27-18)25-12-3-1-11(2-4-12)20(28)29/h5-12H,1-4H2,(H,25,27)(H,28,29)(H,23,24,26).
What are the key properties of 4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid?
4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,2-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[3,2-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67627136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).