8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one

C26H29ClN6O3 — CID 169408422

About 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one

8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 169408422) has the molecular formula C26H29ClN6O3 and a molecular weight of 509.01 g/mol. Its IUPAC name is 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 169408422
• Molecular Formula: C26H29ClN6O3
• Molecular Weight: 509.01 g/mol
• Exact Mass: 508.20
• IUPAC Name: 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1cccc(-c2ccc(-c3cc4cnc(NC(CO)CO)nc4n(CCCCN)c3=O)c(Cl)c2)n1
• InChI: InChI=1S/C26H29ClN6O3/c1-16-5-4-6-23(30-16)17-7-8-20(22(27)12-17)21-11-18-13-29-26(31-19(14-34)15-35)32-24(18)33(25(21)36)10-3-2-9-28/h4-8,11-13,19,34-35H,2-3,9-10,14-15,28H2,1H3,(H,29,31,32)
• InChIKey: PIJSEUOSRTYUJM-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 139.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.01
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one (CID 169408422) is 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one is Cc1cccc(-c2ccc(-c3cc4cnc(NC(CO)CO)nc4n(CCCCN)c3=O)c(Cl)c2)n1.

What is the InChIKey of 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is PIJSEUOSRTYUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O3/c1-16-5-4-6-23(30-16)17-7-8-20(22(27)12-17)21-11-18-13-29-26(31-19(14-34)15-35)32-24(18)33(25(21)36)10-3-2-9-28/h4-8,11-13,19,34-35H,2-3,9-10,14-15,28H2,1H3,(H,29,31,32).

What are the key properties of 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one?

8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 509.01 g/mol, XLogP of 2.99, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(1,3-dihydroxypropan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 169408422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).