6-[2-[2-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1,2-dihydroquinoline

C24H18N8 — CID 155590013

About 6-[2-[2-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1,2-dihydroquinoline

6-[2-[2-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1,2-dihydroquinoline (PubChem CID 155590013) has the molecular formula C24H18N8 and a molecular weight of 418.46 g/mol. Its IUPAC name is 6-[2-[2-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1,2-dihydroquinoline.

Molecular Properties

• Compound Name: 6-[2-[2-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1,2-dihydroquinoline
• PubChem CID: 155590013
• Molecular Formula: C24H18N8
• Molecular Weight: 418.46 g/mol
• Exact Mass: 418.17
• IUPAC Name: 6-[2-[2-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1,2-dihydroquinoline
• SMILES: C(#Cc1ccnc(-c2ccnc(N3Cc4cn[nH]c4C3)n2)n1)c1ccc2c(c1)C=CCN2
• InChI: InChI=1S/C24H18N8/c1-2-17-12-16(4-6-20(17)25-9-1)3-5-19-7-10-26-23(29-19)21-8-11-27-24(30-21)32-14-18-13-28-31-22(18)15-32/h1-2,4,6-8,10-13,25H,9,14-15H2,(H,28,31)
• InChIKey: HNPQWSOYFULJTP-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.46
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1,2-dihydroquinoline?

The IUPAC name of 6-[2-[2-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1,2-dihydroquinoline (CID 155590013) is 6-[2-[2-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1,2-dihydroquinoline.

What is the SMILES notation for 6-[2-[2-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1,2-dihydroquinoline?

The canonical SMILES for 6-[2-[2-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1,2-dihydroquinoline is C(#Cc1ccnc(-c2ccnc(N3Cc4cn[nH]c4C3)n2)n1)c1ccc2c(c1)C=CCN2.

What is the InChIKey of 6-[2-[2-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1,2-dihydroquinoline?

The InChIKey is HNPQWSOYFULJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N8/c1-2-17-12-16(4-6-20(17)25-9-1)3-5-19-7-10-26-23(29-19)21-8-11-27-24(30-21)32-14-18-13-28-31-22(18)15-32/h1-2,4,6-8,10-13,25H,9,14-15H2,(H,28,31).

What are the key properties of 6-[2-[2-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1,2-dihydroquinoline?

6-[2-[2-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1,2-dihydroquinoline has a molecular weight of 418.46 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-[2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1,2-dihydroquinoline is sourced from PubChem (CID 155590013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).