2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-cyclopentylacetamide

C29H33N7O2 — CID 145220390

About 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-cyclopentylacetamide

2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-cyclopentylacetamide (PubChem CID 145220390) has the molecular formula C29H33N7O2 and a molecular weight of 511.63 g/mol. Its IUPAC name is 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-cyclopentylacetamide.

Molecular Properties

• Compound Name: 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-cyclopentylacetamide
• PubChem CID: 145220390
• Molecular Formula: C29H33N7O2
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.27
• IUPAC Name: 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-cyclopentylacetamide
• SMILES: [H]/N=C/C(=C\N)c1ccc(Nc2nc(-c3cccc(OCC(=O)NC4CCCC4)c3)nc3c2CNCC3)cc1
• InChI: InChI=1S/C29H33N7O2/c30-15-21(16-31)19-8-10-23(11-9-19)34-29-25-17-32-13-12-26(25)35-28(36-29)20-4-3-7-24(14-20)38-18-27(37)33-22-5-1-2-6-22/h3-4,7-11,14-16,22,30,32H,1-2,5-6,12-13,17-18,31H2,(H,33,37)(H,34,35,36)/b21-16+,30-15+
• InChIKey: VUEGVKZBVIQFBU-UJUIZBDPSA-N
• XLogP: 3.92
• TPSA: 138.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-cyclopentylacetamide?

The IUPAC name of 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-cyclopentylacetamide (CID 145220390) is 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-cyclopentylacetamide.

What is the SMILES notation for 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-cyclopentylacetamide?

The canonical SMILES for 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-cyclopentylacetamide is [H]/N=C/C(=C\N)c1ccc(Nc2nc(-c3cccc(OCC(=O)NC4CCCC4)c3)nc3c2CNCC3)cc1.

What is the InChIKey of 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-cyclopentylacetamide?

The InChIKey is VUEGVKZBVIQFBU-UJUIZBDPSA-N. The full InChI is InChI=1S/C29H33N7O2/c30-15-21(16-31)19-8-10-23(11-9-19)34-29-25-17-32-13-12-26(25)35-28(36-29)20-4-3-7-24(14-20)38-18-27(37)33-22-5-1-2-6-22/h3-4,7-11,14-16,22,30,32H,1-2,5-6,12-13,17-18,31H2,(H,33,37)(H,34,35,36)/b21-16+,30-15+.

What are the key properties of 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-cyclopentylacetamide?

2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-cyclopentylacetamide has a molecular weight of 511.63 g/mol, XLogP of 3.92, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]anilino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]phenoxy]-N-cyclopentylacetamide is sourced from PubChem (CID 145220390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).