1-cyclopentyl-7-[4-(3-hydroxypiperidin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one

C22H26N6O2 — CID 68860000

IUPAC1-cyclopentyl-7-[4-(3-hydroxypiperidin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one
SMILESO=c1ncc2cnc(Nc3ccc(N4CCCC(O)C4)cc3)nc2n1C1CCCC1
InChIInChI=1S/C22H26N6O2/c29-19-6-3-11-27(14-19)17-9-7-16(8-10-17)25-21-23-12-15-13-24-22(30)28(20(15)26-21)18-4-1-2-5-18/h7-10,12-13,18-19,29H,1-6,11,14H2,(H,23,25,26)
InChIKeyLZVWCNCVLGWJKG-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.01
Rot. Bonds4

About 1-cyclopentyl-7-[4-(3-hydroxypiperidin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one

1-cyclopentyl-7-[4-(3-hydroxypiperidin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 68860000) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-cyclopentyl-7-[4-(3-hydroxypiperidin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-cyclopentyl-7-[4-(3-hydroxypiperidin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one
PubChem CID68860000
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name1-cyclopentyl-7-[4-(3-hydroxypiperidin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one
SMILESO=c1ncc2cnc(Nc3ccc(N4CCCC(O)C4)cc3)nc2n1C1CCCC1
InChIInChI=1S/C22H26N6O2/c29-19-6-3-11-27(14-19)17-9-7-16(8-10-17)25-21-23-12-15-13-24-22(30)28(20(15)26-21)18-4-1-2-5-18/h7-10,12-13,18-19,29H,1-6,11,14H2,(H,23,25,26)
InChIKeyLZVWCNCVLGWJKG-UHFFFAOYSA-N
XLogP3.01
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-7-[4-(3-hydroxypiperidin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 1-cyclopentyl-7-[4-(3-hydroxypiperidin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one (CID 68860000) is 1-cyclopentyl-7-[4-(3-hydroxypiperidin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 1-cyclopentyl-7-[4-(3-hydroxypiperidin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 1-cyclopentyl-7-[4-(3-hydroxypiperidin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one is O=c1ncc2cnc(Nc3ccc(N4CCCC(O)C4)cc3)nc2n1C1CCCC1.
What is the InChIKey of 1-cyclopentyl-7-[4-(3-hydroxypiperidin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is LZVWCNCVLGWJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c29-19-6-3-11-27(14-19)17-9-7-16(8-10-17)25-21-23-12-15-13-24-22(30)28(20(15)26-21)18-4-1-2-5-18/h7-10,12-13,18-19,29H,1-6,11,14H2,(H,23,25,26).
What are the key properties of 1-cyclopentyl-7-[4-(3-hydroxypiperidin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one?
1-cyclopentyl-7-[4-(3-hydroxypiperidin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 406.49 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-7-[4-(3-hydroxypiperidin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 68860000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).