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

C28H32N10O2 — CID 170672814

About N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(1-methylpyrazol-3-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-(1-methylpyrazol-3-yl)oxypyrrolidin-1-yl]acetamide (PubChem CID 170672814) has the molecular formula C28H32N10O2 and a molecular weight of 540.63 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-(1-methylpyrazol-3-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-(1-methylpyrazol-3-yl)oxypyrrolidin-1-yl]acetamide
• PubChem CID: 170672814
• Molecular Formula: C28H32N10O2
• Molecular Weight: 540.63 g/mol
• Exact Mass: 540.27
• IUPAC Name: N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(1-methylpyrazol-3-yl)oxypyrrolidin-1-yl]acetamide
• SMILES: Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4ccn(C)n4)C3)cccc12
• InChI: InChI=1S/C28H32N10O2/c1-17-13-30-28(32-23-12-18(2)37(4)34-23)33-26(17)21-14-29-27-20(21)6-5-7-22(27)31-24(39)16-38-11-8-19(15-38)40-25-9-10-36(3)35-25/h5-7,9-10,12-14,19,29H,8,11,15-16H2,1-4H3,(H,31,39)(H,30,32,33,34)/t19-/m0/s1
• InChIKey: FHEXXVKAPSGJJE-IBGZPJMESA-N
• XLogP: 3.54
• TPSA: 130.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.63
LogP ≤ 5	3.54
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-(1-methylpyrazol-3-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-(1-methylpyrazol-3-yl)oxypyrrolidin-1-yl]acetamide (CID 170672814) is N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[(3S)-3-(1-methylpyrazol-3-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-(1-methylpyrazol-3-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-(1-methylpyrazol-3-yl)oxypyrrolidin-1-yl]acetamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4ccn(C)n4)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-(1-methylpyrazol-3-yl)oxypyrrolidin-1-yl]acetamide?

The InChIKey is FHEXXVKAPSGJJE-IBGZPJMESA-N. The full InChI is InChI=1S/C28H32N10O2/c1-17-13-30-28(32-23-12-18(2)37(4)34-23)33-26(17)21-14-29-27-20(21)6-5-7-22(27)31-24(39)16-38-11-8-19(15-38)40-25-9-10-36(3)35-25/h5-7,9-10,12-14,19,29H,8,11,15-16H2,1-4H3,(H,31,39)(H,30,32,33,34)/t19-/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-(1-methylpyrazol-3-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-(1-methylpyrazol-3-yl)oxypyrrolidin-1-yl]acetamide has a molecular weight of 540.63 g/mol, XLogP of 3.54, 8 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-(1-methylpyrazol-3-yl)oxypyrrolidin-1-yl]acetamide is sourced from PubChem (CID 170672814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).