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

C17H16ClFN6O — CID 18946167

IUPAC1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-ol
SMILESOC1CCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C17H16ClFN6O/c18-12-7-10(1-2-13(12)19)23-16-15-14(21-9-22-16)8-20-17(24-15)25-5-3-11(26)4-6-25/h1-2,7-9,11,26H,3-6H2,(H,21,22,23)
InChIKeyNDZPCTMEAPKWLH-UHFFFAOYSA-N
MW374.81 g/mol
LogP2.92
Rot. Bonds3

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

1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-ol (PubChem CID 18946167) has the molecular formula C17H16ClFN6O and a molecular weight of 374.81 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-ol
PubChem CID18946167
Molecular FormulaC17H16ClFN6O
Molecular Weight374.81 g/mol
Exact Mass374.11
IUPAC Name1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-ol
SMILESOC1CCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C17H16ClFN6O/c18-12-7-10(1-2-13(12)19)23-16-15-14(21-9-22-16)8-20-17(24-15)25-5-3-11(26)4-6-25/h1-2,7-9,11,26H,3-6H2,(H,21,22,23)
InChIKeyNDZPCTMEAPKWLH-UHFFFAOYSA-N
XLogP2.92
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.81
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-ol?
The IUPAC name of 1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-ol (CID 18946167) is 1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-ol.
What is the SMILES notation for 1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-ol?
The canonical SMILES for 1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-ol is OC1CCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1.
What is the InChIKey of 1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-ol?
The InChIKey is NDZPCTMEAPKWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN6O/c18-12-7-10(1-2-13(12)19)23-16-15-14(21-9-22-16)8-20-17(24-15)25-5-3-11(26)4-6-25/h1-2,7-9,11,26H,3-6H2,(H,21,22,23).
What are the key properties of 1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-ol?
1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-ol has a molecular weight of 374.81 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-ol is sourced from PubChem (CID 18946167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).