N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]-2-[4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-[4-(4-methylpiperazin-1-yl)benzoyl]amino]piperazin-1-yl]pyrimidine-5-carboxamide

C50H47F4N13O6 — CID 118893301

About N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]-2-[4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-[4-(4-methylpiperazin-1-yl)benzoyl]amino]piperazin-1-yl]pyrimidine-5-carboxamide

N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]-2-[4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-[4-(4-methylpiperazin-1-yl)benzoyl]amino]piperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 118893301) has the molecular formula C50H47F4N13O6 and a molecular weight of 1002.00 g/mol. Its IUPAC name is N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]-2-[4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-[4-(4-methylpiperazin-1-yl)benzoyl]amino]piperazin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]-2-[4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-[4-(4-methylpiperazin-1-yl)benzoyl]amino]piperazin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 118893301
• Molecular Formula: C50H47F4N13O6
• Molecular Weight: 1002.00 g/mol
• Exact Mass: 1001.37
• IUPAC Name: N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]-2-[4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-[4-(4-methylpiperazin-1-yl)benzoyl]amino]piperazin-1-yl]pyrimidine-5-carboxamide
• SMILES: COc1cc(OC)c(F)c(-c2ccc3c(NC(=O)c4cnc(N5CCN(N(C(=O)c6ccc(N7CCN(C)CC7)cc6)c6n[nH]c7nc(-c8c(F)c(OC)cc(OC)c8F)ccc67)CC5)nc4)n[nH]c3c2)c1F
• InChI: InChI=1S/C50H47F4N13O6/c1-63-14-16-64(17-15-63)30-9-6-27(7-10-30)49(69)67(47-32-12-13-33(57-46(32)61-62-47)40-43(53)37(72-4)24-38(73-5)44(40)54)66-20-18-65(19-21-66)50-55-25-29(26-56-50)48(68)58-45-31-11-8-28(22-34(31)59-60-45)39-41(51)35(70-2)23-36(71-3)42(39)52/h6-13,22-26H,14-21H2,1-5H3,(H,57,61,62)(H2,58,59,60,68)
• InChIKey: CNNFRKXDBPXDNS-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 195.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.00
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]-2-[4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-[4-(4-methylpiperazin-1-yl)benzoyl]amino]piperazin-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]-2-[4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-[4-(4-methylpiperazin-1-yl)benzoyl]amino]piperazin-1-yl]pyrimidine-5-carboxamide (CID 118893301) is N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]-2-[4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-[4-(4-methylpiperazin-1-yl)benzoyl]amino]piperazin-1-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]-2-[4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-[4-(4-methylpiperazin-1-yl)benzoyl]amino]piperazin-1-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]-2-[4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-[4-(4-methylpiperazin-1-yl)benzoyl]amino]piperazin-1-yl]pyrimidine-5-carboxamide is COc1cc(OC)c(F)c(-c2ccc3c(NC(=O)c4cnc(N5CCN(N(C(=O)c6ccc(N7CCN(C)CC7)cc6)c6n[nH]c7nc(-c8c(F)c(OC)cc(OC)c8F)ccc67)CC5)nc4)n[nH]c3c2)c1F.

What is the InChIKey of N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]-2-[4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-[4-(4-methylpiperazin-1-yl)benzoyl]amino]piperazin-1-yl]pyrimidine-5-carboxamide?

The InChIKey is CNNFRKXDBPXDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H47F4N13O6/c1-63-14-16-64(17-15-63)30-9-6-27(7-10-30)49(69)67(47-32-12-13-33(57-46(32)61-62-47)40-43(53)37(72-4)24-38(73-5)44(40)54)66-20-18-65(19-21-66)50-55-25-29(26-56-50)48(68)58-45-31-11-8-28(22-34(31)59-60-45)39-41(51)35(70-2)23-36(71-3)42(39)52/h6-13,22-26H,14-21H2,1-5H3,(H,57,61,62)(H2,58,59,60,68).

What are the key properties of N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]-2-[4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-[4-(4-methylpiperazin-1-yl)benzoyl]amino]piperazin-1-yl]pyrimidine-5-carboxamide?

N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]-2-[4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-[4-(4-methylpiperazin-1-yl)benzoyl]amino]piperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 1002.00 g/mol, XLogP of 6.94, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]-2-[4-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-[4-(4-methylpiperazin-1-yl)benzoyl]amino]piperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 118893301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).