4-amino-2-butoxy-8-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;methane

C30H37N5O3 — CID 159239678

About 4-amino-2-butoxy-8-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;methane

4-amino-2-butoxy-8-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;methane (PubChem CID 159239678) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is 4-amino-2-butoxy-8-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;methane.

Molecular Properties

• Compound Name: 4-amino-2-butoxy-8-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;methane
• PubChem CID: 159239678
• Molecular Formula: C30H37N5O3
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.29
• IUPAC Name: 4-amino-2-butoxy-8-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;methane
• SMILES: C.CCCCOc1nc(N)c2c(n1)N(Cc1ccc(-c3cccc(CN4CCCC4)c3)cc1)C(=O)C(=O)C2
• InChI: InChI=1S/C29H33N5O3.CH4/c1-2-3-15-37-29-31-26(30)24-17-25(35)28(36)34(27(24)32-29)19-20-9-11-22(12-10-20)23-8-6-7-21(16-23)18-33-13-4-5-14-33;/h6-12,16H,2-5,13-15,17-19H2,1H3,(H2,30,31,32);1H4
• InChIKey: KTXPBFVMHAOISQ-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 101.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-8-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;methane?

The IUPAC name of 4-amino-2-butoxy-8-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;methane (CID 159239678) is 4-amino-2-butoxy-8-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;methane.

What is the SMILES notation for 4-amino-2-butoxy-8-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;methane?

The canonical SMILES for 4-amino-2-butoxy-8-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;methane is C.CCCCOc1nc(N)c2c(n1)N(Cc1ccc(-c3cccc(CN4CCCC4)c3)cc1)C(=O)C(=O)C2.

What is the InChIKey of 4-amino-2-butoxy-8-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;methane?

The InChIKey is KTXPBFVMHAOISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3.CH4/c1-2-3-15-37-29-31-26(30)24-17-25(35)28(36)34(27(24)32-29)19-20-9-11-22(12-10-20)23-8-6-7-21(16-23)18-33-13-4-5-14-33;/h6-12,16H,2-5,13-15,17-19H2,1H3,(H2,30,31,32);1H4.

What are the key properties of 4-amino-2-butoxy-8-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;methane?

4-amino-2-butoxy-8-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;methane has a molecular weight of 515.66 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-butoxy-8-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrido[2,3-d]pyrimidine-6,7-dione;methane is sourced from PubChem (CID 159239678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).