2-[(3S)-3-[4-(cyclopropylamino)pyrimidin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide

C31H35N11O2 — CID 170672792

About 2-[(3S)-3-[4-(cyclopropylamino)pyrimidin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide

2-[(3S)-3-[4-(cyclopropylamino)pyrimidin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide (PubChem CID 170672792) has the molecular formula C31H35N11O2 and a molecular weight of 593.70 g/mol. Its IUPAC name is 2-[(3S)-3-[4-(cyclopropylamino)pyrimidin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S)-3-[4-(cyclopropylamino)pyrimidin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
• PubChem CID: 170672792
• Molecular Formula: C31H35N11O2
• Molecular Weight: 593.70 g/mol
• Exact Mass: 593.30
• IUPAC Name: 2-[(3S)-3-[4-(cyclopropylamino)pyrimidin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
• SMILES: Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4nccc(NC5CC5)n4)C3)cccc12
• InChI: InChI=1S/C31H35N11O2/c1-18-14-34-30(37-26-13-19(2)41(3)40-26)39-28(18)23-15-33-29-22(23)5-4-6-24(29)36-27(43)17-42-12-10-21(16-42)44-31-32-11-9-25(38-31)35-20-7-8-20/h4-6,9,11,13-15,20-21,33H,7-8,10,12,16-17H2,1-3H3,(H,36,43)(H,32,35,38)(H,34,37,39,40)/t21-/m0/s1
• InChIKey: VURWSWOBPPYQLD-NRFANRHFSA-N
• XLogP: 4.17
• TPSA: 150.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.70
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[4-(cyclopropylamino)pyrimidin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?

The IUPAC name of 2-[(3S)-3-[4-(cyclopropylamino)pyrimidin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide (CID 170672792) is 2-[(3S)-3-[4-(cyclopropylamino)pyrimidin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide.

What is the SMILES notation for 2-[(3S)-3-[4-(cyclopropylamino)pyrimidin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?

The canonical SMILES for 2-[(3S)-3-[4-(cyclopropylamino)pyrimidin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4nccc(NC5CC5)n4)C3)cccc12.

What is the InChIKey of 2-[(3S)-3-[4-(cyclopropylamino)pyrimidin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?

The InChIKey is VURWSWOBPPYQLD-NRFANRHFSA-N. The full InChI is InChI=1S/C31H35N11O2/c1-18-14-34-30(37-26-13-19(2)41(3)40-26)39-28(18)23-15-33-29-22(23)5-4-6-24(29)36-27(43)17-42-12-10-21(16-42)44-31-32-11-9-25(38-31)35-20-7-8-20/h4-6,9,11,13-15,20-21,33H,7-8,10,12,16-17H2,1-3H3,(H,36,43)(H,32,35,38)(H,34,37,39,40)/t21-/m0/s1.

What are the key properties of 2-[(3S)-3-[4-(cyclopropylamino)pyrimidin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?

2-[(3S)-3-[4-(cyclopropylamino)pyrimidin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide has a molecular weight of 593.70 g/mol, XLogP of 4.17, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[4-(cyclopropylamino)pyrimidin-2-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide is sourced from PubChem (CID 170672792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).