4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid

C19H18ClFN6O2 — CID 18967326

IUPAC4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C19H18ClFN6O2/c20-13-7-12(5-6-14(13)21)25-17-16-15(23-9-24-17)8-22-19(27-16)26-11-3-1-10(2-4-11)18(28)29/h5-11H,1-4H2,(H,28,29)(H,22,26,27)(H,23,24,25)
InChIKeyXRAJEMZJIDEEKH-UHFFFAOYSA-N
MW416.84 g/mol
LogP4.01
Rot. Bonds5

About 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid

4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 18967326) has the molecular formula C19H18ClFN6O2 and a molecular weight of 416.84 g/mol. Its IUPAC name is 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID18967326
Molecular FormulaC19H18ClFN6O2
Molecular Weight416.84 g/mol
Exact Mass416.12
IUPAC Name4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C19H18ClFN6O2/c20-13-7-12(5-6-14(13)21)25-17-16-15(23-9-24-17)8-22-19(27-16)26-11-3-1-10(2-4-11)18(28)29/h5-11H,1-4H2,(H,28,29)(H,22,26,27)(H,23,24,25)
InChIKeyXRAJEMZJIDEEKH-UHFFFAOYSA-N
XLogP4.01
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

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CID 9803586
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CID 9804266
CID 9804266
CID 9847050
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CID 9869473
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CID 9887323
CID 9887323
CID 9890427
CID 9890427
CID 9892701
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CID 9954478

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid (CID 18967326) is 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1.
What is the InChIKey of 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is XRAJEMZJIDEEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN6O2/c20-13-7-12(5-6-14(13)21)25-17-16-15(23-9-24-17)8-22-19(27-16)26-11-3-1-10(2-4-11)18(28)29/h5-11H,1-4H2,(H,28,29)(H,22,26,27)(H,23,24,25).
What are the key properties of 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid?
4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 416.84 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 18967326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).