8-cyclopentyl-2-[[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-pyridinyl]amino]-6-iodo-5-methylpyrido[2,3-d]pyrimidin-7-one

C25H29IN6O3 — CID 170325817

About 8-cyclopentyl-2-[[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-pyridinyl]amino]-6-iodo-5-methylpyrido[2,3-d]pyrimidin-7-one

8-cyclopentyl-2-[[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-pyridinyl]amino]-6-iodo-5-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 170325817) has the molecular formula C25H29IN6O3 and a molecular weight of 588.45 g/mol. Its IUPAC name is 8-cyclopentyl-2-[[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-pyridinyl]amino]-6-iodo-5-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-cyclopentyl-2-[[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-pyridinyl]amino]-6-iodo-5-methylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 170325817
• Molecular Formula: C25H29IN6O3
• Molecular Weight: 588.45 g/mol
• Exact Mass: 588.13
• IUPAC Name: 8-cyclopentyl-2-[[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-pyridinyl]amino]-6-iodo-5-methylpyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1c(I)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC5(CC4)OCCO5)cn3)ncc12
• InChI: InChI=1S/C25H29IN6O3/c1-16-19-15-28-24(30-22(19)32(23(33)21(16)26)17-4-2-3-5-17)29-20-7-6-18(14-27-20)31-10-8-25(9-11-31)34-12-13-35-25/h6-7,14-15,17H,2-5,8-13H2,1H3,(H,27,28,29,30)
• InChIKey: DVHLQXKQYRPXLV-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 94.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.45
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-2-[[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-pyridinyl]amino]-6-iodo-5-methylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-cyclopentyl-2-[[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-pyridinyl]amino]-6-iodo-5-methylpyrido[2,3-d]pyrimidin-7-one (CID 170325817) is 8-cyclopentyl-2-[[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-pyridinyl]amino]-6-iodo-5-methylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-cyclopentyl-2-[[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-pyridinyl]amino]-6-iodo-5-methylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-cyclopentyl-2-[[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-pyridinyl]amino]-6-iodo-5-methylpyrido[2,3-d]pyrimidin-7-one is Cc1c(I)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC5(CC4)OCCO5)cn3)ncc12.

What is the InChIKey of 8-cyclopentyl-2-[[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-pyridinyl]amino]-6-iodo-5-methylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is DVHLQXKQYRPXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29IN6O3/c1-16-19-15-28-24(30-22(19)32(23(33)21(16)26)17-4-2-3-5-17)29-20-7-6-18(14-27-20)31-10-8-25(9-11-31)34-12-13-35-25/h6-7,14-15,17H,2-5,8-13H2,1H3,(H,27,28,29,30).

What are the key properties of 8-cyclopentyl-2-[[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-pyridinyl]amino]-6-iodo-5-methylpyrido[2,3-d]pyrimidin-7-one?

8-cyclopentyl-2-[[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-pyridinyl]amino]-6-iodo-5-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 588.45 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyclopentyl-2-[[5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-pyridinyl]amino]-6-iodo-5-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 170325817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).