1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one

C30H27N7O3 — CID 23646310

About 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one

1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 23646310) has the molecular formula C30H27N7O3 and a molecular weight of 533.59 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 23646310
• Molecular Formula: C30H27N7O3
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.22
• IUPAC Name: 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one
• SMILES: Cc1nn(-c2ccc3onc(N)c3c2)c2c(=O)n(-c3ccc(-c4ccccc4CN4CC[C@H](O)C4)cc3)cnc12
• InChI: InChI=1S/C30H27N7O3/c1-18-27-28(37(33-18)22-10-11-26-25(14-22)29(31)34-40-26)30(39)36(17-32-27)21-8-6-19(7-9-21)24-5-3-2-4-20(24)15-35-13-12-23(38)16-35/h2-11,14,17,23,38H,12-13,15-16H2,1H3,(H2,31,34)/t23-/m0/s1
• InChIKey: MZTLUQWQCIFDEZ-QHCPKHFHSA-N
• XLogP: 3.84
• TPSA: 128.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one (CID 23646310) is 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one is Cc1nn(-c2ccc3onc(N)c3c2)c2c(=O)n(-c3ccc(-c4ccccc4CN4CC[C@H](O)C4)cc3)cnc12.

What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one?

The InChIKey is MZTLUQWQCIFDEZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H27N7O3/c1-18-27-28(37(33-18)22-10-11-26-25(14-22)29(31)34-40-26)30(39)36(17-32-27)21-8-6-19(7-9-21)24-5-3-2-4-20(24)15-35-13-12-23(38)16-35/h2-11,14,17,23,38H,12-13,15-16H2,1H3,(H2,31,34)/t23-/m0/s1.

What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one?

1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 533.59 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]phenyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 23646310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).