2-[1-[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(Z)-3-[4-[2-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]morpholin-2-yl]prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperidin-4-yl]ethanol

C49H51ClF2N14O4 — CID 126732598

About 2-[1-[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(Z)-3-[4-[2-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]morpholin-2-yl]prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperidin-4-yl]ethanol

2-[1-[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(Z)-3-[4-[2-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]morpholin-2-yl]prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperidin-4-yl]ethanol (PubChem CID 126732598) has the molecular formula C49H51ClF2N14O4 and a molecular weight of 973.49 g/mol. Its IUPAC name is 2-[1-[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(Z)-3-[4-[2-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]morpholin-2-yl]prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperidin-4-yl]ethanol.

Molecular Properties

• Compound Name: 2-[1-[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(Z)-3-[4-[2-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]morpholin-2-yl]prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperidin-4-yl]ethanol
• PubChem CID: 126732598
• Molecular Formula: C49H51ClF2N14O4
• Molecular Weight: 973.49 g/mol
• Exact Mass: 972.39
• IUPAC Name: 2-[1-[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(Z)-3-[4-[2-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]morpholin-2-yl]prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperidin-4-yl]ethanol
• SMILES: C/C=C\c1cc(Nc2cc(N3CCOC(C/C=C\c4cc(Nc5cc(N6CCC(CCO)CC6)nc(Oc6ccc7[nH]c(C)cc7c6Cl)n5)n[nH]4)C3)nc(Oc3c(F)cc4[nH]c(C)cc4c3F)n2)n[nH]1
• InChI: InChI=1S/C49H51ClF2N14O4/c1-4-6-30-21-41(63-61-30)56-40-25-44(60-49(58-40)70-47-35(51)23-37-34(46(47)52)20-28(3)54-37)66-16-18-68-32(26-66)8-5-7-31-22-42(64-62-31)55-39-24-43(65-14-11-29(12-15-65)13-17-67)59-48(57-39)69-38-10-9-36-33(45(38)50)19-27(2)53-36/h4-7,9-10,19-25,29,32,53-54,67H,8,11-18,26H2,1-3H3,(H2,55,57,59,62,64)(H2,56,58,60,61,63)/b6-4-,7-5-
• InChIKey: VFAOQDQFAQRWHA-PEPZGXQESA-N
• XLogP: 10.24
• TPSA: 218.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	973.49
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(Z)-3-[4-[2-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]morpholin-2-yl]prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperidin-4-yl]ethanol?

The IUPAC name of 2-[1-[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(Z)-3-[4-[2-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]morpholin-2-yl]prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperidin-4-yl]ethanol (CID 126732598) is 2-[1-[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(Z)-3-[4-[2-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]morpholin-2-yl]prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperidin-4-yl]ethanol.

What is the SMILES notation for 2-[1-[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(Z)-3-[4-[2-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]morpholin-2-yl]prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperidin-4-yl]ethanol?

The canonical SMILES for 2-[1-[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(Z)-3-[4-[2-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]morpholin-2-yl]prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperidin-4-yl]ethanol is C/C=C\c1cc(Nc2cc(N3CCOC(C/C=C\c4cc(Nc5cc(N6CCC(CCO)CC6)nc(Oc6ccc7[nH]c(C)cc7c6Cl)n5)n[nH]4)C3)nc(Oc3c(F)cc4[nH]c(C)cc4c3F)n2)n[nH]1.

What is the InChIKey of 2-[1-[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(Z)-3-[4-[2-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]morpholin-2-yl]prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperidin-4-yl]ethanol?

The InChIKey is VFAOQDQFAQRWHA-PEPZGXQESA-N. The full InChI is InChI=1S/C49H51ClF2N14O4/c1-4-6-30-21-41(63-61-30)56-40-25-44(60-49(58-40)70-47-35(51)23-37-34(46(47)52)20-28(3)54-37)66-16-18-68-32(26-66)8-5-7-31-22-42(64-62-31)55-39-24-43(65-14-11-29(12-15-65)13-17-67)59-48(57-39)69-38-10-9-36-33(45(38)50)19-27(2)53-36/h4-7,9-10,19-25,29,32,53-54,67H,8,11-18,26H2,1-3H3,(H2,55,57,59,62,64)(H2,56,58,60,61,63)/b6-4-,7-5-.

What are the key properties of 2-[1-[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(Z)-3-[4-[2-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]morpholin-2-yl]prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperidin-4-yl]ethanol?

2-[1-[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(Z)-3-[4-[2-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]morpholin-2-yl]prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperidin-4-yl]ethanol has a molecular weight of 973.49 g/mol, XLogP of 10.24, 16 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[(4-chloro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(Z)-3-[4-[2-[(4,6-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]morpholin-2-yl]prop-1-enyl]-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]piperidin-4-yl]ethanol is sourced from PubChem (CID 126732598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).