methyl 3-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]propanoate

C21H22ClFN6O2 — CID 18946234

IUPACmethyl 3-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]propanoate
SMILESCOC(=O)CCC1CCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C21H22ClFN6O2/c1-31-18(30)5-2-13-6-8-29(9-7-13)21-24-11-17-19(28-21)20(26-12-25-17)27-14-3-4-16(23)15(22)10-14/h3-4,10-13H,2,5-9H2,1H3,(H,25,26,27)
InChIKeyAXSBIHLVZQGJTF-UHFFFAOYSA-N
MW444.90 g/mol
LogP4.13
Rot. Bonds6

About methyl 3-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]propanoate

methyl 3-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]propanoate (PubChem CID 18946234) has the molecular formula C21H22ClFN6O2 and a molecular weight of 444.90 g/mol. Its IUPAC name is methyl 3-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]propanoate
PubChem CID18946234
Molecular FormulaC21H22ClFN6O2
Molecular Weight444.90 g/mol
Exact Mass444.15
IUPAC Namemethyl 3-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]propanoate
SMILESCOC(=O)CCC1CCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C21H22ClFN6O2/c1-31-18(30)5-2-13-6-8-29(9-7-13)21-24-11-17-19(28-21)20(26-12-25-17)27-14-3-4-16(23)15(22)10-14/h3-4,10-13H,2,5-9H2,1H3,(H,25,26,27)
InChIKeyAXSBIHLVZQGJTF-UHFFFAOYSA-N
XLogP4.13
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]propanoate?
The IUPAC name of methyl 3-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]propanoate (CID 18946234) is methyl 3-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]propanoate?
The canonical SMILES for methyl 3-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]propanoate is COC(=O)CCC1CCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1.
What is the InChIKey of methyl 3-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]propanoate?
The InChIKey is AXSBIHLVZQGJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN6O2/c1-31-18(30)5-2-13-6-8-29(9-7-13)21-24-11-17-19(28-21)20(26-12-25-17)27-14-3-4-16(23)15(22)10-14/h3-4,10-13H,2,5-9H2,1H3,(H,25,26,27).
What are the key properties of methyl 3-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]propanoate?
methyl 3-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]propanoate has a molecular weight of 444.90 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]propanoate is sourced from PubChem (CID 18946234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).