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

C21H22ClFN6O2 — CID 19709198

IUPAC3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]propanoic acid
SMILESO=C(O)CCC1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C21H22ClFN6O2/c22-15-9-14(6-7-16(15)23)27-20-19-17(25-11-26-20)10-24-21(29-19)28-13-4-1-12(2-5-13)3-8-18(30)31/h6-7,9-13H,1-5,8H2,(H,30,31)(H,24,28,29)(H,25,26,27)
InChIKeyBRBDTJQDSXYXJM-UHFFFAOYSA-N
MW444.90 g/mol
LogP4.79
Rot. Bonds7

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

3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]propanoic acid (PubChem CID 19709198) has the molecular formula C21H22ClFN6O2 and a molecular weight of 444.90 g/mol. Its IUPAC name is 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]propanoic acid
PubChem CID19709198
Molecular FormulaC21H22ClFN6O2
Molecular Weight444.90 g/mol
Exact Mass444.15
IUPAC Name3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]propanoic acid
SMILESO=C(O)CCC1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C21H22ClFN6O2/c22-15-9-14(6-7-16(15)23)27-20-19-17(25-11-26-20)10-24-21(29-19)28-13-4-1-12(2-5-13)3-8-18(30)31/h6-7,9-13H,1-5,8H2,(H,30,31)(H,24,28,29)(H,25,26,27)
InChIKeyBRBDTJQDSXYXJM-UHFFFAOYSA-N
XLogP4.79
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 54.79
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]propanoic acid?
The IUPAC name of 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]propanoic acid (CID 19709198) is 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]propanoic acid is O=C(O)CCC1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1.
What is the InChIKey of 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]propanoic acid?
The InChIKey is BRBDTJQDSXYXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN6O2/c22-15-9-14(6-7-16(15)23)27-20-19-17(25-11-26-20)10-24-21(29-19)28-13-4-1-12(2-5-13)3-8-18(30)31/h6-7,9-13H,1-5,8H2,(H,30,31)(H,24,28,29)(H,25,26,27).
What are the key properties of 3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]propanoic acid?
3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]propanoic acid has a molecular weight of 444.90 g/mol, XLogP of 4.79, 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]propanoic acid is sourced from PubChem (CID 19709198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).