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

C30H35N11O2 — CID 170672885

About 2-[(3S)-3-[4-(dimethylamino)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-(dimethylamino)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 170672885) has the molecular formula C30H35N11O2 and a molecular weight of 581.69 g/mol. Its IUPAC name is 2-[(3S)-3-[4-(dimethylamino)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-(dimethylamino)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: 170672885
• Molecular Formula: C30H35N11O2
• Molecular Weight: 581.69 g/mol
• Exact Mass: 581.30
• IUPAC Name: 2-[(3S)-3-[4-(dimethylamino)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(N(C)C)n4)C3)cccc12
• InChI: InChI=1S/C30H35N11O2/c1-18-14-33-29(35-24-13-19(2)40(5)38-24)37-27(18)22-15-32-28-21(22)7-6-8-23(28)34-26(42)17-41-12-10-20(16-41)43-30-31-11-9-25(36-30)39(3)4/h6-9,11,13-15,20,32H,10,12,16-17H2,1-5H3,(H,34,42)(H,33,35,37,38)/t20-/m0/s1
• InChIKey: JLBSCVWQHSUFKH-FQEVSTJZSA-N
• XLogP: 3.67
• TPSA: 142.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.69
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[4-(dimethylamino)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-(dimethylamino)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 170672885) is 2-[(3S)-3-[4-(dimethylamino)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-(dimethylamino)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-(dimethylamino)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(N(C)C)n4)C3)cccc12.

What is the InChIKey of 2-[(3S)-3-[4-(dimethylamino)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 JLBSCVWQHSUFKH-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H35N11O2/c1-18-14-33-29(35-24-13-19(2)40(5)38-24)37-27(18)22-15-32-28-21(22)7-6-8-23(28)34-26(42)17-41-12-10-20(16-41)43-30-31-11-9-25(36-30)39(3)4/h6-9,11,13-15,20,32H,10,12,16-17H2,1-5H3,(H,34,42)(H,33,35,37,38)/t20-/m0/s1.

What are the key properties of 2-[(3S)-3-[4-(dimethylamino)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-(dimethylamino)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 581.69 g/mol, XLogP of 3.67, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[4-(dimethylamino)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 170672885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).