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

C25H29ClFN7O2 — CID 54470468

IUPACmethyl 3-[1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]piperidin-4-yl]propanoate
SMILESCOC(=O)CCC1CCN(C2CCN(c3ncc4ncnc(Nc5ccc(F)c(Cl)c5)c4n3)C2)CC1
InChIInChI=1S/C25H29ClFN7O2/c1-36-22(35)5-2-16-6-9-33(10-7-16)18-8-11-34(14-18)25-28-13-21-23(32-25)24(30-15-29-21)31-17-3-4-20(27)19(26)12-17/h3-4,12-13,15-16,18H,2,5-11,14H2,1H3,(H,29,30,31)
InChIKeyXHZJIUGSMYXACF-UHFFFAOYSA-N
MW514.01 g/mol
LogP4.20
Rot. Bonds7

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

methyl 3-[1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]piperidin-4-yl]propanoate (PubChem CID 54470468) has the molecular formula C25H29ClFN7O2 and a molecular weight of 514.01 g/mol. Its IUPAC name is methyl 3-[1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]piperidin-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]piperidin-4-yl]propanoate
PubChem CID54470468
Molecular FormulaC25H29ClFN7O2
Molecular Weight514.01 g/mol
Exact Mass513.21
IUPAC Namemethyl 3-[1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]piperidin-4-yl]propanoate
SMILESCOC(=O)CCC1CCN(C2CCN(c3ncc4ncnc(Nc5ccc(F)c(Cl)c5)c4n3)C2)CC1
InChIInChI=1S/C25H29ClFN7O2/c1-36-22(35)5-2-16-6-9-33(10-7-16)18-8-11-34(14-18)25-28-13-21-23(32-25)24(30-15-29-21)31-17-3-4-20(27)19(26)12-17/h3-4,12-13,15-16,18H,2,5-11,14H2,1H3,(H,29,30,31)
InChIKeyXHZJIUGSMYXACF-UHFFFAOYSA-N
XLogP4.20
TPSA96.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.01
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]piperidin-4-yl]propanoate?
The IUPAC name of methyl 3-[1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]piperidin-4-yl]propanoate (CID 54470468) is methyl 3-[1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]piperidin-4-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]piperidin-4-yl]propanoate?
The canonical SMILES for methyl 3-[1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]piperidin-4-yl]propanoate is COC(=O)CCC1CCN(C2CCN(c3ncc4ncnc(Nc5ccc(F)c(Cl)c5)c4n3)C2)CC1.
What is the InChIKey of methyl 3-[1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]piperidin-4-yl]propanoate?
The InChIKey is XHZJIUGSMYXACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN7O2/c1-36-22(35)5-2-16-6-9-33(10-7-16)18-8-11-34(14-18)25-28-13-21-23(32-25)24(30-15-29-21)31-17-3-4-20(27)19(26)12-17/h3-4,12-13,15-16,18H,2,5-11,14H2,1H3,(H,29,30,31).
What are the key properties of methyl 3-[1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]piperidin-4-yl]propanoate?
methyl 3-[1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]piperidin-4-yl]propanoate has a molecular weight of 514.01 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]piperidin-4-yl]propanoate is sourced from PubChem (CID 54470468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).