1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(propylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C27H32N6O2 — CID 167010775

About 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(propylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(propylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 167010775) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(propylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(propylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 167010775
• Molecular Formula: C27H32N6O2
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.26
• IUPAC Name: 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(propylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(NCCC)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1
• InChI: InChI=1S/C27H32N6O2/c1-3-10-28-27-29-23-18-33(24-17-20(34)16-19-7-5-6-8-21(19)24)11-9-22(23)26(30-27)32-14-12-31(13-15-32)25(35)4-2/h4-8,16-17,34H,2-3,9-15,18H2,1H3,(H,28,29,30)
• InChIKey: UNANHELJLFUPPC-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(propylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(propylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 167010775) is 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(propylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(propylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(propylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(NCCC)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.

What is the InChIKey of 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(propylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is UNANHELJLFUPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-3-10-28-27-29-23-18-33(24-17-20(34)16-19-7-5-6-8-21(19)24)11-9-22(23)26(30-27)32-14-12-31(13-15-32)25(35)4-2/h4-8,16-17,34H,2-3,9-15,18H2,1H3,(H,28,29,30).

What are the key properties of 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(propylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(propylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 472.59 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-(propylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167010775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).