7-methoxy-2-[(3R)-1-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

C23H29N9O — CID 167359235

About 7-methoxy-2-[(3R)-1-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

7-methoxy-2-[(3R)-1-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 167359235) has the molecular formula C23H29N9O and a molecular weight of 447.55 g/mol. Its IUPAC name is 7-methoxy-2-[(3R)-1-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

• Compound Name: 7-methoxy-2-[(3R)-1-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
• PubChem CID: 167359235
• Molecular Formula: C23H29N9O
• Molecular Weight: 447.55 g/mol
• Exact Mass: 447.25
• IUPAC Name: 7-methoxy-2-[(3R)-1-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
• SMILES: COc1cccc2c1nc(N)n1nc([C@@H]3CCCN(c4cnn([C@H]5CCN(C)C5)c4)C3)nc21
• InChI: InChI=1S/C23H29N9O/c1-29-10-8-16(13-29)31-14-17(11-25-31)30-9-4-5-15(12-30)21-27-22-18-6-3-7-19(33-2)20(18)26-23(24)32(22)28-21/h3,6-7,11,14-16H,4-5,8-10,12-13H2,1-2H3,(H2,24,26)/t15-,16+/m1/s1
• InChIKey: PMFADSYIQISSHW-CVEARBPZSA-N
• XLogP: 2.33
• TPSA: 102.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.55
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-[(3R)-1-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?

The IUPAC name of 7-methoxy-2-[(3R)-1-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 167359235) is 7-methoxy-2-[(3R)-1-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

What is the SMILES notation for 7-methoxy-2-[(3R)-1-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?

The canonical SMILES for 7-methoxy-2-[(3R)-1-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is COc1cccc2c1nc(N)n1nc([C@@H]3CCCN(c4cnn([C@H]5CCN(C)C5)c4)C3)nc21.

What is the InChIKey of 7-methoxy-2-[(3R)-1-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?

The InChIKey is PMFADSYIQISSHW-CVEARBPZSA-N. The full InChI is InChI=1S/C23H29N9O/c1-29-10-8-16(13-29)31-14-17(11-25-31)30-9-4-5-15(12-30)21-27-22-18-6-3-7-19(33-2)20(18)26-23(24)32(22)28-21/h3,6-7,11,14-16H,4-5,8-10,12-13H2,1-2H3,(H2,24,26)/t15-,16+/m1/s1.

What are the key properties of 7-methoxy-2-[(3R)-1-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?

7-methoxy-2-[(3R)-1-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 447.55 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-2-[(3R)-1-[1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 167359235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).