1-[6-[4-[(2-propan-2-yloxypyrimidin-5-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-1,6-diazaspiro[3.3]heptan-1-yl]prop-2-en-1-one

C22H24N8O2 — CID 166540302

About 1-[6-[4-[(2-propan-2-yloxypyrimidin-5-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-1,6-diazaspiro[3.3]heptan-1-yl]prop-2-en-1-one

1-[6-[4-[(2-propan-2-yloxypyrimidin-5-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-1,6-diazaspiro[3.3]heptan-1-yl]prop-2-en-1-one (PubChem CID 166540302) has the molecular formula C22H24N8O2 and a molecular weight of 432.49 g/mol. Its IUPAC name is 1-[6-[4-[(2-propan-2-yloxypyrimidin-5-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-1,6-diazaspiro[3.3]heptan-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[6-[4-[(2-propan-2-yloxypyrimidin-5-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-1,6-diazaspiro[3.3]heptan-1-yl]prop-2-en-1-one
• PubChem CID: 166540302
• Molecular Formula: C22H24N8O2
• Molecular Weight: 432.49 g/mol
• Exact Mass: 432.20
• IUPAC Name: 1-[6-[4-[(2-propan-2-yloxypyrimidin-5-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-1,6-diazaspiro[3.3]heptan-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC12CN(c1ccc3ncnc(Nc4cnc(OC(C)C)nc4)c3n1)C2
• InChI: InChI=1S/C22H24N8O2/c1-4-18(31)30-8-7-22(30)11-29(12-22)17-6-5-16-19(28-17)20(26-13-25-16)27-15-9-23-21(24-10-15)32-14(2)3/h4-6,9-10,13-14H,1,7-8,11-12H2,2-3H3,(H,25,26,27)
• InChIKey: MAYPYFPTYKBZKH-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 109.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.49
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[(2-propan-2-yloxypyrimidin-5-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-1,6-diazaspiro[3.3]heptan-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[6-[4-[(2-propan-2-yloxypyrimidin-5-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-1,6-diazaspiro[3.3]heptan-1-yl]prop-2-en-1-one (CID 166540302) is 1-[6-[4-[(2-propan-2-yloxypyrimidin-5-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-1,6-diazaspiro[3.3]heptan-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[6-[4-[(2-propan-2-yloxypyrimidin-5-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-1,6-diazaspiro[3.3]heptan-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[6-[4-[(2-propan-2-yloxypyrimidin-5-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-1,6-diazaspiro[3.3]heptan-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC12CN(c1ccc3ncnc(Nc4cnc(OC(C)C)nc4)c3n1)C2.

What is the InChIKey of 1-[6-[4-[(2-propan-2-yloxypyrimidin-5-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-1,6-diazaspiro[3.3]heptan-1-yl]prop-2-en-1-one?

The InChIKey is MAYPYFPTYKBZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O2/c1-4-18(31)30-8-7-22(30)11-29(12-22)17-6-5-16-19(28-17)20(26-13-25-16)27-15-9-23-21(24-10-15)32-14(2)3/h4-6,9-10,13-14H,1,7-8,11-12H2,2-3H3,(H,25,26,27).

What are the key properties of 1-[6-[4-[(2-propan-2-yloxypyrimidin-5-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-1,6-diazaspiro[3.3]heptan-1-yl]prop-2-en-1-one?

1-[6-[4-[(2-propan-2-yloxypyrimidin-5-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-1,6-diazaspiro[3.3]heptan-1-yl]prop-2-en-1-one has a molecular weight of 432.49 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-[(2-propan-2-yloxypyrimidin-5-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]-1,6-diazaspiro[3.3]heptan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166540302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).