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

C66H68F2N24O6S2 — CID 167189655

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

4-[[7-[3-[3-fluoro-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-[[4-[[4-[[4-[[7-[3-[2-fluoro-4-(1,2,4-triazol-1-ylsulfonyl)phenyl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carbonyl]amino]phenyl]methyl]piperazin-1-yl]methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazole-3-carboxamide (PubChem CID 167189655) has the molecular formula C66H68F2N24O6S2 and a molecular weight of 1395.56 g/mol. Its IUPAC name is 4-[[7-[3-[3-fluoro-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-[[4-[[4-[[4-[[7-[3-[2-fluoro-4-(1,2,4-triazol-1-ylsulfonyl)phenyl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carbonyl]amino]phenyl]methyl]piperazin-1-yl]methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[7-[3-[3-fluoro-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-[[4-[[4-[[4-[[7-[3-[2-fluoro-4-(1,2,4-triazol-1-ylsulfonyl)phenyl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carbonyl]amino]phenyl]methyl]piperazin-1-yl]methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazole-3-carboxamide
• PubChem CID: 167189655
• Molecular Formula: C66H68F2N24O6S2
• Molecular Weight: 1395.56 g/mol
• Exact Mass: 1394.52
• IUPAC Name: 4-[[7-[3-[3-fluoro-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-[[4-[[4-[[4-[[7-[3-[2-fluoro-4-(1,2,4-triazol-1-ylsulfonyl)phenyl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carbonyl]amino]phenyl]methyl]piperazin-1-yl]methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazole-3-carboxamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3nn(CN4CCN(Cc5ccc(NC(=O)c6[nH]ncc6Nc6ncnc7c6ccn7CCCc6ccc(S(=O)(=O)n7cncn7)cc6F)cc5)CC4)cc3Nc3ncnc4c3ccn4CCCc3cc(F)cc(S(=O)(=O)n4cncn4)c3)cc2)CC1
• InChI: InChI=1S/C66H68F2N24O6S2/c1-84-22-24-85(25-23-84)35-45-8-13-51(14-9-45)79-66(94)60-58(81-62-55-17-20-88(64(55)74-41-72-62)18-2-4-47-30-49(67)32-53(31-47)100(97,98)92-43-70-39-77-92)37-90(83-60)44-87-28-26-86(27-29-87)36-46-6-11-50(12-7-46)78-65(93)59-57(34-75-82-59)80-61-54-16-21-89(63(54)73-40-71-61)19-3-5-48-10-15-52(33-56(48)68)99(95,96)91-42-69-38-76-91/h6-17,20-21,30-34,37-43H,2-5,18-19,22-29,35-36,44H2,1H3,(H,75,82)(H,78,93)(H,79,94)(H,71,73,80)(H,72,74,81)
• InChIKey: OHHPPPXBSAQOAR-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 332.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1395.56
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

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

The IUPAC name of 4-[[7-[3-[3-fluoro-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-[[4-[[4-[[4-[[7-[3-[2-fluoro-4-(1,2,4-triazol-1-ylsulfonyl)phenyl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carbonyl]amino]phenyl]methyl]piperazin-1-yl]methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazole-3-carboxamide (CID 167189655) is 4-[[7-[3-[3-fluoro-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-[[4-[[4-[[4-[[7-[3-[2-fluoro-4-(1,2,4-triazol-1-ylsulfonyl)phenyl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carbonyl]amino]phenyl]methyl]piperazin-1-yl]methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazole-3-carboxamide.

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

The canonical SMILES for 4-[[7-[3-[3-fluoro-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-[[4-[[4-[[4-[[7-[3-[2-fluoro-4-(1,2,4-triazol-1-ylsulfonyl)phenyl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carbonyl]amino]phenyl]methyl]piperazin-1-yl]methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazole-3-carboxamide is CN1CCN(Cc2ccc(NC(=O)c3nn(CN4CCN(Cc5ccc(NC(=O)c6[nH]ncc6Nc6ncnc7c6ccn7CCCc6ccc(S(=O)(=O)n7cncn7)cc6F)cc5)CC4)cc3Nc3ncnc4c3ccn4CCCc3cc(F)cc(S(=O)(=O)n4cncn4)c3)cc2)CC1.

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

The InChIKey is OHHPPPXBSAQOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H68F2N24O6S2/c1-84-22-24-85(25-23-84)35-45-8-13-51(14-9-45)79-66(94)60-58(81-62-55-17-20-88(64(55)74-41-72-62)18-2-4-47-30-49(67)32-53(31-47)100(97,98)92-43-70-39-77-92)37-90(83-60)44-87-28-26-86(27-29-87)36-46-6-11-50(12-7-46)78-65(93)59-57(34-75-82-59)80-61-54-16-21-89(63(54)73-40-71-61)19-3-5-48-10-15-52(33-56(48)68)99(95,96)91-42-69-38-76-91/h6-17,20-21,30-34,37-43H,2-5,18-19,22-29,35-36,44H2,1H3,(H,75,82)(H,78,93)(H,79,94)(H,71,73,80)(H,72,74,81).

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

4-[[7-[3-[3-fluoro-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-[[4-[[4-[[4-[[7-[3-[2-fluoro-4-(1,2,4-triazol-1-ylsulfonyl)phenyl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carbonyl]amino]phenyl]methyl]piperazin-1-yl]methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazole-3-carboxamide has a molecular weight of 1395.56 g/mol, XLogP of 6.81, 26 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-[3-[3-fluoro-5-(1,2,4-triazol-1-ylsulfonyl)phenyl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-[[4-[[4-[[4-[[7-[3-[2-fluoro-4-(1,2,4-triazol-1-ylsulfonyl)phenyl]propyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1H-pyrazole-5-carbonyl]amino]phenyl]methyl]piperazin-1-yl]methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 167189655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).