[5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazolo[1,5-a]pyridin-3-yl]-piperidin-1-ylmethanone

C30H34N10O — CID 168773776

About [5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazolo[1,5-a]pyridin-3-yl]-piperidin-1-ylmethanone

[5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazolo[1,5-a]pyridin-3-yl]-piperidin-1-ylmethanone (PubChem CID 168773776) has the molecular formula C30H34N10O and a molecular weight of 550.67 g/mol. Its IUPAC name is [5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazolo[1,5-a]pyridin-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

• Compound Name: [5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazolo[1,5-a]pyridin-3-yl]-piperidin-1-ylmethanone
• PubChem CID: 168773776
• Molecular Formula: C30H34N10O
• Molecular Weight: 550.67 g/mol
• Exact Mass: 550.29
• IUPAC Name: [5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazolo[1,5-a]pyridin-3-yl]-piperidin-1-ylmethanone
• SMILES: CN1CCN(c2ccc(CNc3ncc4c(-c5ccn6ncc(C(=O)N7CCCCC7)c6c5)c[nH]c4n3)cn2)CC1
• InChI: InChI=1S/C30H34N10O/c1-37-11-13-38(14-12-37)27-6-5-21(16-31-27)17-33-30-34-19-24-23(18-32-28(24)36-30)22-7-10-40-26(15-22)25(20-35-40)29(41)39-8-3-2-4-9-39/h5-7,10,15-16,18-20H,2-4,8-9,11-14,17H2,1H3,(H2,32,33,34,36)
• InChIKey: YYMPKAPKMXLPPO-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 110.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.67
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazolo[1,5-a]pyridin-3-yl]-piperidin-1-ylmethanone?

The IUPAC name of [5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazolo[1,5-a]pyridin-3-yl]-piperidin-1-ylmethanone (CID 168773776) is [5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazolo[1,5-a]pyridin-3-yl]-piperidin-1-ylmethanone.

What is the SMILES notation for [5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazolo[1,5-a]pyridin-3-yl]-piperidin-1-ylmethanone?

The canonical SMILES for [5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazolo[1,5-a]pyridin-3-yl]-piperidin-1-ylmethanone is CN1CCN(c2ccc(CNc3ncc4c(-c5ccn6ncc(C(=O)N7CCCCC7)c6c5)c[nH]c4n3)cn2)CC1.

What is the InChIKey of [5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazolo[1,5-a]pyridin-3-yl]-piperidin-1-ylmethanone?

The InChIKey is YYMPKAPKMXLPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N10O/c1-37-11-13-38(14-12-37)27-6-5-21(16-31-27)17-33-30-34-19-24-23(18-32-28(24)36-30)22-7-10-40-26(15-22)25(20-35-40)29(41)39-8-3-2-4-9-39/h5-7,10,15-16,18-20H,2-4,8-9,11-14,17H2,1H3,(H2,32,33,34,36).

What are the key properties of [5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazolo[1,5-a]pyridin-3-yl]-piperidin-1-ylmethanone?

[5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazolo[1,5-a]pyridin-3-yl]-piperidin-1-ylmethanone has a molecular weight of 550.67 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazolo[1,5-a]pyridin-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 168773776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).