N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-piperazin-1-ylbutanamide

C25H32N10O2 — CID 146497649

About N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-piperazin-1-ylbutanamide

N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-piperazin-1-ylbutanamide (PubChem CID 146497649) has the molecular formula C25H32N10O2 and a molecular weight of 504.60 g/mol. Its IUPAC name is N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-piperazin-1-ylbutanamide.

Molecular Properties

• Compound Name: N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-piperazin-1-ylbutanamide
• PubChem CID: 146497649
• Molecular Formula: C25H32N10O2
• Molecular Weight: 504.60 g/mol
• Exact Mass: 504.27
• IUPAC Name: N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-piperazin-1-ylbutanamide
• SMILES: CCC(C(=O)Nc1nccc2c(-c3nc(Nc4cn(C)nc4OC)ncc3C)c[nH]c12)N1CCNCC1
• InChI: InChI=1S/C25H32N10O2/c1-5-19(35-10-8-26-9-11-35)23(36)32-22-21-16(6-7-27-22)17(13-28-21)20-15(2)12-29-25(31-20)30-18-14-34(3)33-24(18)37-4/h6-7,12-14,19,26,28H,5,8-11H2,1-4H3,(H,27,32,36)(H,29,30,31)
• InChIKey: FJPYDMIWPOCEBX-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 137.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.60
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-piperazin-1-ylbutanamide?

The IUPAC name of N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-piperazin-1-ylbutanamide (CID 146497649) is N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-piperazin-1-ylbutanamide.

What is the SMILES notation for N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-piperazin-1-ylbutanamide?

The canonical SMILES for N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-piperazin-1-ylbutanamide is CCC(C(=O)Nc1nccc2c(-c3nc(Nc4cn(C)nc4OC)ncc3C)c[nH]c12)N1CCNCC1.

What is the InChIKey of N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-piperazin-1-ylbutanamide?

The InChIKey is FJPYDMIWPOCEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N10O2/c1-5-19(35-10-8-26-9-11-35)23(36)32-22-21-16(6-7-27-22)17(13-28-21)20-15(2)12-29-25(31-20)30-18-14-34(3)33-24(18)37-4/h6-7,12-14,19,26,28H,5,8-11H2,1-4H3,(H,27,32,36)(H,29,30,31).

What are the key properties of N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-piperazin-1-ylbutanamide?

N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-piperazin-1-ylbutanamide has a molecular weight of 504.60 g/mol, XLogP of 2.44, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-piperazin-1-ylbutanamide is sourced from PubChem (CID 146497649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).