N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[7-[3-[5-(1,2,4-triazol-1-ylsulfonyl)furan-3-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide

C31H34N12O4S — CID 164926321

About N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[7-[3-[5-(1,2,4-triazol-1-ylsulfonyl)furan-3-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide

N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[7-[3-[5-(1,2,4-triazol-1-ylsulfonyl)furan-3-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide (PubChem CID 164926321) has the molecular formula C31H34N12O4S and a molecular weight of 670.76 g/mol. Its IUPAC name is N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[7-[3-[5-(1,2,4-triazol-1-ylsulfonyl)furan-3-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[7-[3-[5-(1,2,4-triazol-1-ylsulfonyl)furan-3-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide
• PubChem CID: 164926321
• Molecular Formula: C31H34N12O4S
• Molecular Weight: 670.76 g/mol
• Exact Mass: 670.25
• IUPAC Name: N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[7-[3-[5-(1,2,4-triazol-1-ylsulfonyl)furan-3-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3[nH]ncc3Nc3ncnc4c3ccn4CCCc3coc(S(=O)(=O)n4cncn4)c3)cc2)CC1
• InChI: InChI=1S/C31H34N12O4S/c1-40-11-13-41(14-12-40)17-22-4-6-24(7-5-22)37-31(44)28-26(16-35-39-28)38-29-25-8-10-42(30(25)34-20-33-29)9-2-3-23-15-27(47-18-23)48(45,46)43-21-32-19-36-43/h4-8,10,15-16,18-21H,2-3,9,11-14,17H2,1H3,(H,35,39)(H,37,44)(H,33,34,38)
• InChIKey: ZHJRDOLAAGOEFZ-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 184.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.76
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[7-[3-[5-(1,2,4-triazol-1-ylsulfonyl)furan-3-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide?

The IUPAC name of N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[7-[3-[5-(1,2,4-triazol-1-ylsulfonyl)furan-3-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide (CID 164926321) is N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[7-[3-[5-(1,2,4-triazol-1-ylsulfonyl)furan-3-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide.

What is the SMILES notation for N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[7-[3-[5-(1,2,4-triazol-1-ylsulfonyl)furan-3-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide?

The canonical SMILES for N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[7-[3-[5-(1,2,4-triazol-1-ylsulfonyl)furan-3-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide is CN1CCN(Cc2ccc(NC(=O)c3[nH]ncc3Nc3ncnc4c3ccn4CCCc3coc(S(=O)(=O)n4cncn4)c3)cc2)CC1.

What is the InChIKey of N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[7-[3-[5-(1,2,4-triazol-1-ylsulfonyl)furan-3-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide?

The InChIKey is ZHJRDOLAAGOEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N12O4S/c1-40-11-13-41(14-12-40)17-22-4-6-24(7-5-22)37-31(44)28-26(16-35-39-28)38-29-25-8-10-42(30(25)34-20-33-29)9-2-3-23-15-27(47-18-23)48(45,46)43-21-32-19-36-43/h4-8,10,15-16,18-21H,2-3,9,11-14,17H2,1H3,(H,35,39)(H,37,44)(H,33,34,38).

What are the key properties of N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[7-[3-[5-(1,2,4-triazol-1-ylsulfonyl)furan-3-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide?

N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[7-[3-[5-(1,2,4-triazol-1-ylsulfonyl)furan-3-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide has a molecular weight of 670.76 g/mol, XLogP of 2.95, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[7-[3-[5-(1,2,4-triazol-1-ylsulfonyl)furan-3-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 164926321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).