4-[5-[4-[[2-[4-[2-(1,1-difluoropropan-2-ylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-4-methylpiperazin-1-yl]methyl]phenyl]-2-[[1-(methoxymethyl)cyclopropyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C56H74F2N12O3 — CID 155178616

IUPAC4-[5-[4-[[2-[4-[2-(1,1-difluoropropan-2-ylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-4-methylpiperazin-1-yl]methyl]phenyl]-2-[[1-(methoxymethyl)cyclopropyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCOCC1(Nc2ncc3c(-c4ccc(CN5CCN(C)CC5OC5CCC(c6cc(-c7ccc(CN8CCN(C)CC8)cc7)c7cnc(NC(C)C(F)F)nn67)CC5)cc4)cc(C4CCC(O)CC4)n3n2)CC1
InChIInChI=1S/C56H74F2N12O3/c1-37(53(57)58)61-54-59-31-50-46(40-9-5-38(6-10-40)33-67-26-23-65(2)24-27-67)30-49(69(50)63-54)43-15-19-45(20-16-43)73-52-35-66(3)25-28-68(52)34-39-7-11-41(12-8-39)47-29-48(42-13-17-44(71)18-14-42)70-51(47)32-60-55(64-70)62-56(21-22-56)36-72-4/h5-12,29-32,37,42-45,52-53,71H,13-28,33-36H2,1-4H3,(H,61,63)(H,62,64)
InChIKeyWLOXPWYYWUNQSD-UHFFFAOYSA-N
MW1001.28 g/mol
LogP8.34
Rot. Bonds17

About 4-[5-[4-[[2-[4-[2-(1,1-difluoropropan-2-ylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-4-methylpiperazin-1-yl]methyl]phenyl]-2-[[1-(methoxymethyl)cyclopropyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[5-[4-[[2-[4-[2-(1,1-difluoropropan-2-ylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-4-methylpiperazin-1-yl]methyl]phenyl]-2-[[1-(methoxymethyl)cyclopropyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 155178616) has the molecular formula C56H74F2N12O3 and a molecular weight of 1001.28 g/mol. Its IUPAC name is 4-[5-[4-[[2-[4-[2-(1,1-difluoropropan-2-ylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-4-methylpiperazin-1-yl]methyl]phenyl]-2-[[1-(methoxymethyl)cyclopropyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[5-[4-[[2-[4-[2-(1,1-difluoropropan-2-ylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-4-methylpiperazin-1-yl]methyl]phenyl]-2-[[1-(methoxymethyl)cyclopropyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID155178616
Molecular FormulaC56H74F2N12O3
Molecular Weight1001.28 g/mol
Exact Mass1000.60
IUPAC Name4-[5-[4-[[2-[4-[2-(1,1-difluoropropan-2-ylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-4-methylpiperazin-1-yl]methyl]phenyl]-2-[[1-(methoxymethyl)cyclopropyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCOCC1(Nc2ncc3c(-c4ccc(CN5CCN(C)CC5OC5CCC(c6cc(-c7ccc(CN8CCN(C)CC8)cc7)c7cnc(NC(C)C(F)F)nn67)CC5)cc4)cc(C4CCC(O)CC4)n3n2)CC1
InChIInChI=1S/C56H74F2N12O3/c1-37(53(57)58)61-54-59-31-50-46(40-9-5-38(6-10-40)33-67-26-23-65(2)24-27-67)30-49(69(50)63-54)43-15-19-45(20-16-43)73-52-35-66(3)25-28-68(52)34-39-7-11-41(12-8-39)47-29-48(42-13-17-44(71)18-14-42)70-51(47)32-60-55(64-70)62-56(21-22-56)36-72-4/h5-12,29-32,37,42-45,52-53,71H,13-28,33-36H2,1-4H3,(H,61,63)(H,62,64)
InChIKeyWLOXPWYYWUNQSD-UHFFFAOYSA-N
XLogP8.34
TPSA136.09 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.28
LogP ≤ 58.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 4-[5-[4-[[2-[4-[2-(1,1-difluoropropan-2-ylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-4-methylpiperazin-1-yl]methyl]phenyl]-2-[[1-(methoxymethyl)cyclopropyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[[2-[4-[2-(1,1-difluoropropan-2-ylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-4-methylpiperazin-1-yl]methyl]phenyl]-2-[[1-(methoxymethyl)cyclopropyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[5-[4-[[2-[4-[2-(1,1-difluoropropan-2-ylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-4-methylpiperazin-1-yl]methyl]phenyl]-2-[[1-(methoxymethyl)cyclopropyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 155178616) is 4-[5-[4-[[2-[4-[2-(1,1-difluoropropan-2-ylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-4-methylpiperazin-1-yl]methyl]phenyl]-2-[[1-(methoxymethyl)cyclopropyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[5-[4-[[2-[4-[2-(1,1-difluoropropan-2-ylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-4-methylpiperazin-1-yl]methyl]phenyl]-2-[[1-(methoxymethyl)cyclopropyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[5-[4-[[2-[4-[2-(1,1-difluoropropan-2-ylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-4-methylpiperazin-1-yl]methyl]phenyl]-2-[[1-(methoxymethyl)cyclopropyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is COCC1(Nc2ncc3c(-c4ccc(CN5CCN(C)CC5OC5CCC(c6cc(-c7ccc(CN8CCN(C)CC8)cc7)c7cnc(NC(C)C(F)F)nn67)CC5)cc4)cc(C4CCC(O)CC4)n3n2)CC1.
What is the InChIKey of 4-[5-[4-[[2-[4-[2-(1,1-difluoropropan-2-ylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-4-methylpiperazin-1-yl]methyl]phenyl]-2-[[1-(methoxymethyl)cyclopropyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is WLOXPWYYWUNQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H74F2N12O3/c1-37(53(57)58)61-54-59-31-50-46(40-9-5-38(6-10-40)33-67-26-23-65(2)24-27-67)30-49(69(50)63-54)43-15-19-45(20-16-43)73-52-35-66(3)25-28-68(52)34-39-7-11-41(12-8-39)47-29-48(42-13-17-44(71)18-14-42)70-51(47)32-60-55(64-70)62-56(21-22-56)36-72-4/h5-12,29-32,37,42-45,52-53,71H,13-28,33-36H2,1-4H3,(H,61,63)(H,62,64).
What are the key properties of 4-[5-[4-[[2-[4-[2-(1,1-difluoropropan-2-ylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-4-methylpiperazin-1-yl]methyl]phenyl]-2-[[1-(methoxymethyl)cyclopropyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
4-[5-[4-[[2-[4-[2-(1,1-difluoropropan-2-ylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-4-methylpiperazin-1-yl]methyl]phenyl]-2-[[1-(methoxymethyl)cyclopropyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 1001.28 g/mol, XLogP of 8.34, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[[2-[4-[2-(1,1-difluoropropan-2-ylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-4-methylpiperazin-1-yl]methyl]phenyl]-2-[[1-(methoxymethyl)cyclopropyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 155178616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).