4-amino-1-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]amino]-4-phenylbut-3-en-2-one

C23H26N8O — CID 145495898

About 4-amino-1-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]amino]-4-phenylbut-3-en-2-one

4-amino-1-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]amino]-4-phenylbut-3-en-2-one (PubChem CID 145495898) has the molecular formula C23H26N8O and a molecular weight of 430.52 g/mol. Its IUPAC name is 4-amino-1-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]amino]-4-phenylbut-3-en-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]amino]-4-phenylbut-3-en-2-one
• PubChem CID: 145495898
• Molecular Formula: C23H26N8O
• Molecular Weight: 430.52 g/mol
• Exact Mass: 430.22
• IUPAC Name: 4-amino-1-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]amino]-4-phenylbut-3-en-2-one
• SMILES: NC(=CC(=O)CNc1nc2c(c(Nc3cc(C4CC4)[nH]n3)n1)CCNC2)c1ccccc1
• InChI: InChI=1S/C23H26N8O/c24-18(14-4-2-1-3-5-14)10-16(32)12-26-23-27-20-13-25-9-8-17(20)22(29-23)28-21-11-19(30-31-21)15-6-7-15/h1-5,10-11,15,25H,6-9,12-13,24H2,(H3,26,27,28,29,30,31)
• InChIKey: GTJZYLZNNKJNDX-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 133.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.52
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]amino]-4-phenylbut-3-en-2-one?

The IUPAC name of 4-amino-1-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]amino]-4-phenylbut-3-en-2-one (CID 145495898) is 4-amino-1-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]amino]-4-phenylbut-3-en-2-one.

What is the SMILES notation for 4-amino-1-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]amino]-4-phenylbut-3-en-2-one?

The canonical SMILES for 4-amino-1-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]amino]-4-phenylbut-3-en-2-one is NC(=CC(=O)CNc1nc2c(c(Nc3cc(C4CC4)[nH]n3)n1)CCNC2)c1ccccc1.

What is the InChIKey of 4-amino-1-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]amino]-4-phenylbut-3-en-2-one?

The InChIKey is GTJZYLZNNKJNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O/c24-18(14-4-2-1-3-5-14)10-16(32)12-26-23-27-20-13-25-9-8-17(20)22(29-23)28-21-11-19(30-31-21)15-6-7-15/h1-5,10-11,15,25H,6-9,12-13,24H2,(H3,26,27,28,29,30,31).

What are the key properties of 4-amino-1-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]amino]-4-phenylbut-3-en-2-one?

4-amino-1-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]amino]-4-phenylbut-3-en-2-one has a molecular weight of 430.52 g/mol, XLogP of 2.45, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]amino]-4-phenylbut-3-en-2-one is sourced from PubChem (CID 145495898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).