1-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]-6-[(7S)-7-pentanoyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]pyrazolo[5,4-d]pyrimidin-4-yl]pyrazole-4-carbonitrile

C28H33N9O2 — CID 178105003

About 1-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]-6-[(7S)-7-pentanoyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]pyrazolo[5,4-d]pyrimidin-4-yl]pyrazole-4-carbonitrile

1-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]-6-[(7S)-7-pentanoyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]pyrazolo[5,4-d]pyrimidin-4-yl]pyrazole-4-carbonitrile (PubChem CID 178105003) has the molecular formula C28H33N9O2 and a molecular weight of 527.63 g/mol. Its IUPAC name is 1-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]-6-[(7S)-7-pentanoyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]pyrazolo[5,4-d]pyrimidin-4-yl]pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]-6-[(7S)-7-pentanoyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]pyrazolo[5,4-d]pyrimidin-4-yl]pyrazole-4-carbonitrile
• PubChem CID: 178105003
• Molecular Formula: C28H33N9O2
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.28
• IUPAC Name: 1-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]-6-[(7S)-7-pentanoyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]pyrazolo[5,4-d]pyrimidin-4-yl]pyrazole-4-carbonitrile
• SMILES: CCCCC(=O)[C@H]1CCCc2c(-c3nc(-n4cc(C#N)cn4)c4cnn(C(C)C5CCCN5C)c4n3)noc21
• InChI: InChI=1S/C28H33N9O2/c1-4-5-11-23(38)19-8-6-9-20-24(34-39-25(19)20)26-32-27(36-16-18(13-29)14-30-36)21-15-31-37(28(21)33-26)17(2)22-10-7-12-35(22)3/h14-17,19,22H,4-12H2,1-3H3/t17?,19-,22?/m1/s1
• InChIKey: SJBQTRAUGNPONE-IMYXXEESSA-N
• XLogP: 4.37
• TPSA: 131.55 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]-6-[(7S)-7-pentanoyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]pyrazolo[5,4-d]pyrimidin-4-yl]pyrazole-4-carbonitrile?

The IUPAC name of 1-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]-6-[(7S)-7-pentanoyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]pyrazolo[5,4-d]pyrimidin-4-yl]pyrazole-4-carbonitrile (CID 178105003) is 1-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]-6-[(7S)-7-pentanoyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]pyrazolo[5,4-d]pyrimidin-4-yl]pyrazole-4-carbonitrile.

What is the SMILES notation for 1-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]-6-[(7S)-7-pentanoyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]pyrazolo[5,4-d]pyrimidin-4-yl]pyrazole-4-carbonitrile?

The canonical SMILES for 1-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]-6-[(7S)-7-pentanoyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]pyrazolo[5,4-d]pyrimidin-4-yl]pyrazole-4-carbonitrile is CCCCC(=O)[C@H]1CCCc2c(-c3nc(-n4cc(C#N)cn4)c4cnn(C(C)C5CCCN5C)c4n3)noc21.

What is the InChIKey of 1-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]-6-[(7S)-7-pentanoyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]pyrazolo[5,4-d]pyrimidin-4-yl]pyrazole-4-carbonitrile?

The InChIKey is SJBQTRAUGNPONE-IMYXXEESSA-N. The full InChI is InChI=1S/C28H33N9O2/c1-4-5-11-23(38)19-8-6-9-20-24(34-39-25(19)20)26-32-27(36-16-18(13-29)14-30-36)21-15-31-37(28(21)33-26)17(2)22-10-7-12-35(22)3/h14-17,19,22H,4-12H2,1-3H3/t17?,19-,22?/m1/s1.

What are the key properties of 1-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]-6-[(7S)-7-pentanoyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]pyrazolo[5,4-d]pyrimidin-4-yl]pyrazole-4-carbonitrile?

1-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]-6-[(7S)-7-pentanoyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]pyrazolo[5,4-d]pyrimidin-4-yl]pyrazole-4-carbonitrile has a molecular weight of 527.63 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[1-(1-methylpyrrolidin-2-yl)ethyl]-6-[(7S)-7-pentanoyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]pyrazolo[5,4-d]pyrimidin-4-yl]pyrazole-4-carbonitrile is sourced from PubChem (CID 178105003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).