4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pyrido[2,3-d]pyrimidine-7,1'-cyclopropane]-6-one

C25H33N5O2 — CID 146933587

About 4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pyrido[2,3-d]pyrimidine-7,1'-cyclopropane]-6-one

4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pyrido[2,3-d]pyrimidine-7,1'-cyclopropane]-6-one (PubChem CID 146933587) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pyrido[2,3-d]pyrimidine-7,1'-cyclopropane]-6-one.

Molecular Properties

• Compound Name: 4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pyrido[2,3-d]pyrimidine-7,1'-cyclopropane]-6-one
• PubChem CID: 146933587
• Molecular Formula: C25H33N5O2
• Molecular Weight: 435.57 g/mol
• Exact Mass: 435.26
• IUPAC Name: 4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pyrido[2,3-d]pyrimidine-7,1'-cyclopropane]-6-one
• SMILES: CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)C1(CC1)C(=O)C2
• InChI: InChI=1S/C25H33N5O2/c1-2-3-13-32-24-27-22(26)20-15-21(31)25(9-10-25)30(23(20)28-24)17-19-8-6-7-18(14-19)16-29-11-4-5-12-29/h6-8,14H,2-5,9-13,15-17H2,1H3,(H2,26,27,28)
• InChIKey: AFMKFZFLDCHUND-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 84.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.57
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pyrido[2,3-d]pyrimidine-7,1'-cyclopropane]-6-one (CID 146933587) is 4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pyrido[2,3-d]pyrimidine-7,1'-cyclopropane]-6-one.

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

The canonical SMILES for 4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pyrido[2,3-d]pyrimidine-7,1'-cyclopropane]-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)C1(CC1)C(=O)C2.

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

The InChIKey is AFMKFZFLDCHUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-2-3-13-32-24-27-22(26)20-15-21(31)25(9-10-25)30(23(20)28-24)17-19-8-6-7-18(14-19)16-29-11-4-5-12-29/h6-8,14H,2-5,9-13,15-17H2,1H3,(H2,26,27,28).

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

4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pyrido[2,3-d]pyrimidine-7,1'-cyclopropane]-6-one has a molecular weight of 435.57 g/mol, XLogP of 3.50, 8 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-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pyrido[2,3-d]pyrimidine-7,1'-cyclopropane]-6-one is sourced from PubChem (CID 146933587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).