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

C34H34N10O2 — CID 170672994

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

N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(2-phenylpyrimidin-5-yl)oxypyrrolidin-1-yl]acetamide (PubChem CID 170672994) has the molecular formula C34H34N10O2 and a molecular weight of 614.71 g/mol. Its IUPAC name is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(2-phenylpyrimidin-5-yl)oxypyrrolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(2-phenylpyrimidin-5-yl)oxypyrrolidin-1-yl]acetamide
• PubChem CID: 170672994
• Molecular Formula: C34H34N10O2
• Molecular Weight: 614.71 g/mol
• Exact Mass: 614.29
• IUPAC Name: N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(2-phenylpyrimidin-5-yl)oxypyrrolidin-1-yl]acetamide
• SMILES: Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4cnc(-c5ccccc5)nc4)C3)cccc12
• InChI: InChI=1S/C34H34N10O2/c1-21-15-38-34(40-29-14-22(2)43(3)42-29)41-31(21)27-18-35-32-26(27)10-7-11-28(32)39-30(45)20-44-13-12-24(19-44)46-25-16-36-33(37-17-25)23-8-5-4-6-9-23/h4-11,14-18,24,35H,12-13,19-20H2,1-3H3,(H,39,45)(H,38,40,41,42)/t24-/m0/s1
• InChIKey: UKZYUARBBOOYNU-DEOSSOPVSA-N
• XLogP: 5.27
• TPSA: 138.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.71
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(2-phenylpyrimidin-5-yl)oxypyrrolidin-1-yl]acetamide (CID 170672994) is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(2-phenylpyrimidin-5-yl)oxypyrrolidin-1-yl]acetamide.

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

The canonical SMILES for N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(2-phenylpyrimidin-5-yl)oxypyrrolidin-1-yl]acetamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4cnc(-c5ccccc5)nc4)C3)cccc12.

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

The InChIKey is UKZYUARBBOOYNU-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H34N10O2/c1-21-15-38-34(40-29-14-22(2)43(3)42-29)41-31(21)27-18-35-32-26(27)10-7-11-28(32)39-30(45)20-44-13-12-24(19-44)46-25-16-36-33(37-17-25)23-8-5-4-6-9-23/h4-11,14-18,24,35H,12-13,19-20H2,1-3H3,(H,39,45)(H,38,40,41,42)/t24-/m0/s1.

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

N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(2-phenylpyrimidin-5-yl)oxypyrrolidin-1-yl]acetamide has a molecular weight of 614.71 g/mol, XLogP of 5.27, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(2-phenylpyrimidin-5-yl)oxypyrrolidin-1-yl]acetamide is sourced from PubChem (CID 170672994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).