4-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-5-methylpyrrolidin-3-yl]phenol

C23H20ClFN6O — CID 18946164

IUPAC4-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-5-methylpyrrolidin-3-yl]phenol
SMILESCC1CC(c2ccc(O)cc2)CN1c1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1
InChIInChI=1S/C23H20ClFN6O/c1-13-8-15(14-2-5-17(32)6-3-14)11-31(13)23-26-10-20-21(30-23)22(28-12-27-20)29-16-4-7-19(25)18(24)9-16/h2-7,9-10,12-13,15,32H,8,11H2,1H3,(H,27,28,29)
InChIKeyHANLDWFPQMTAEM-UHFFFAOYSA-N
MW450.91 g/mol
LogP5.04
Rot. Bonds4

About 4-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-5-methylpyrrolidin-3-yl]phenol

4-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-5-methylpyrrolidin-3-yl]phenol (PubChem CID 18946164) has the molecular formula C23H20ClFN6O and a molecular weight of 450.91 g/mol. Its IUPAC name is 4-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-5-methylpyrrolidin-3-yl]phenol.

Molecular Properties

Compound Name4-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-5-methylpyrrolidin-3-yl]phenol
PubChem CID18946164
Molecular FormulaC23H20ClFN6O
Molecular Weight450.91 g/mol
Exact Mass450.14
IUPAC Name4-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-5-methylpyrrolidin-3-yl]phenol
SMILESCC1CC(c2ccc(O)cc2)CN1c1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1
InChIInChI=1S/C23H20ClFN6O/c1-13-8-15(14-2-5-17(32)6-3-14)11-31(13)23-26-10-20-21(30-23)22(28-12-27-20)29-16-4-7-19(25)18(24)9-16/h2-7,9-10,12-13,15,32H,8,11H2,1H3,(H,27,28,29)
InChIKeyHANLDWFPQMTAEM-UHFFFAOYSA-N
XLogP5.04
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.91
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-5-methylpyrrolidin-3-yl]phenol?
The IUPAC name of 4-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-5-methylpyrrolidin-3-yl]phenol (CID 18946164) is 4-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-5-methylpyrrolidin-3-yl]phenol.
What is the SMILES notation for 4-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-5-methylpyrrolidin-3-yl]phenol?
The canonical SMILES for 4-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-5-methylpyrrolidin-3-yl]phenol is CC1CC(c2ccc(O)cc2)CN1c1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1.
What is the InChIKey of 4-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-5-methylpyrrolidin-3-yl]phenol?
The InChIKey is HANLDWFPQMTAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN6O/c1-13-8-15(14-2-5-17(32)6-3-14)11-31(13)23-26-10-20-21(30-23)22(28-12-27-20)29-16-4-7-19(25)18(24)9-16/h2-7,9-10,12-13,15,32H,8,11H2,1H3,(H,27,28,29).
What are the key properties of 4-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-5-methylpyrrolidin-3-yl]phenol?
4-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-5-methylpyrrolidin-3-yl]phenol has a molecular weight of 450.91 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-5-methylpyrrolidin-3-yl]phenol is sourced from PubChem (CID 18946164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).