3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-methylpropanoic acid

C22H24ClFN6O2 — CID 67694577

IUPAC3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-methylpropanoic acid
SMILESCC(CC1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1)C(=O)O
InChIInChI=1S/C22H24ClFN6O2/c1-12(21(31)32)8-13-2-4-14(5-3-13)29-22-25-10-18-19(30-22)20(27-11-26-18)28-15-6-7-17(24)16(23)9-15/h6-7,9-14H,2-5,8H2,1H3,(H,31,32)(H,25,29,30)(H,26,27,28)
InChIKeyDDFPPLNXPFBZQX-UHFFFAOYSA-N
MW458.93 g/mol
LogP5.04
Rot. Bonds7

About 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-methylpropanoic acid

3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-methylpropanoic acid (PubChem CID 67694577) has the molecular formula C22H24ClFN6O2 and a molecular weight of 458.93 g/mol. Its IUPAC name is 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-methylpropanoic acid
PubChem CID67694577
Molecular FormulaC22H24ClFN6O2
Molecular Weight458.93 g/mol
Exact Mass458.16
IUPAC Name3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-methylpropanoic acid
SMILESCC(CC1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1)C(=O)O
InChIInChI=1S/C22H24ClFN6O2/c1-12(21(31)32)8-13-2-4-14(5-3-13)29-22-25-10-18-19(30-22)20(27-11-26-18)28-15-6-7-17(24)16(23)9-15/h6-7,9-14H,2-5,8H2,1H3,(H,31,32)(H,25,29,30)(H,26,27,28)
InChIKeyDDFPPLNXPFBZQX-UHFFFAOYSA-N
XLogP5.04
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.93
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-methylpropanoic acid (CID 67694577) is 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-methylpropanoic acid is CC(CC1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1)C(=O)O.
What is the InChIKey of 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-methylpropanoic acid?
The InChIKey is DDFPPLNXPFBZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN6O2/c1-12(21(31)32)8-13-2-4-14(5-3-13)29-22-25-10-18-19(30-22)20(27-11-26-18)28-15-6-7-17(24)16(23)9-15/h6-7,9-14H,2-5,8H2,1H3,(H,31,32)(H,25,29,30)(H,26,27,28).
What are the key properties of 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-methylpropanoic acid?
3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-methylpropanoic acid has a molecular weight of 458.93 g/mol, XLogP of 5.04, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-methylpropanoic acid is sourced from PubChem (CID 67694577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).