N-[(2S)-1-cyclopropylpropan-2-yl]-7-[4-[4-[2-[[(2S)-1-cyclopropylpropan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]peroxycyclohexyl]-5-[4-[[3-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxymorpholin-4-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

C80H101F2N15O6 — CID 155178622

IUPACN-[(2S)-1-cyclopropylpropan-2-yl]-7-[4-[4-[2-[[(2S)-1-cyclopropylpropan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]peroxycyclohexyl]-5-[4-[[3-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxymorpholin-4-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCc1cc(-c2cc(C3CCC(OOC4CCC(c5cc(-c6ccc(CN7CCOCC7OC7CCC(c8cc(-c9ccc(CN%10CCOCC%10)cc9)c9cnc(N[C@@H](C)COC(F)F)nn89)CC7)cc6)c6cnc(N[C@@H](C)CC7CC7)nn56)CC4)CC3)n3nc(N[C@@H](C)CC4CC4)ncc23)ccn1
InChIInChI=1S/C80H101F2N15O6/c1-50-39-63(29-30-83-50)69-42-72(97-75(69)45-85-79(91-97)88-52(3)38-55-7-8-55)62-21-27-66(28-22-62)103-102-65-25-19-61(20-26-65)71-41-68(73-43-84-78(90-95(71)73)87-51(2)37-54-5-6-54)59-15-11-57(12-16-59)47-94-33-36-99-49-76(94)101-64-23-17-60(18-24-64)70-40-67(58-13-9-56(10-14-58)46-93-31-34-98-35-32-93)74-44-86-80(92-96(70)74)89-53(4)48-100-77(81)82/h9-16,29-30,39-45,51-55,60-62,64-66,76-77H,5-8,17-28,31-38,46-49H2,1-4H3,(H,87,90)(H,88,91)(H,89,92)/t51-,52-,53-,60?,61?,62?,64?,65?,66?,76?/m0/s1
InChIKeySZJPFSWMCMWCAK-FFHBPEJNSA-N
MW1406.78 g/mol
LogP15.19
Rot. Bonds28

About N-[(2S)-1-cyclopropylpropan-2-yl]-7-[4-[4-[2-[[(2S)-1-cyclopropylpropan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]peroxycyclohexyl]-5-[4-[[3-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxymorpholin-4-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

N-[(2S)-1-cyclopropylpropan-2-yl]-7-[4-[4-[2-[[(2S)-1-cyclopropylpropan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]peroxycyclohexyl]-5-[4-[[3-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxymorpholin-4-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 155178622) has the molecular formula C80H101F2N15O6 and a molecular weight of 1406.78 g/mol. Its IUPAC name is N-[(2S)-1-cyclopropylpropan-2-yl]-7-[4-[4-[2-[[(2S)-1-cyclopropylpropan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]peroxycyclohexyl]-5-[4-[[3-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxymorpholin-4-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound NameN-[(2S)-1-cyclopropylpropan-2-yl]-7-[4-[4-[2-[[(2S)-1-cyclopropylpropan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]peroxycyclohexyl]-5-[4-[[3-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxymorpholin-4-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID155178622
Molecular FormulaC80H101F2N15O6
Molecular Weight1406.78 g/mol
Exact Mass1405.80
IUPAC NameN-[(2S)-1-cyclopropylpropan-2-yl]-7-[4-[4-[2-[[(2S)-1-cyclopropylpropan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]peroxycyclohexyl]-5-[4-[[3-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxymorpholin-4-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCc1cc(-c2cc(C3CCC(OOC4CCC(c5cc(-c6ccc(CN7CCOCC7OC7CCC(c8cc(-c9ccc(CN%10CCOCC%10)cc9)c9cnc(N[C@@H](C)COC(F)F)nn89)CC7)cc6)c6cnc(N[C@@H](C)CC7CC7)nn56)CC4)CC3)n3nc(N[C@@H](C)CC4CC4)ncc23)ccn1
InChIInChI=1S/C80H101F2N15O6/c1-50-39-63(29-30-83-50)69-42-72(97-75(69)45-85-79(91-97)88-52(3)38-55-7-8-55)62-21-27-66(28-22-62)103-102-65-25-19-61(20-26-65)71-41-68(73-43-84-78(90-95(71)73)87-51(2)37-54-5-6-54)59-15-11-57(12-16-59)47-94-33-36-99-49-76(94)101-64-23-17-60(18-24-64)70-40-67(58-13-9-56(10-14-58)46-93-31-34-98-35-32-93)74-44-86-80(92-96(70)74)89-53(4)48-100-77(81)82/h9-16,29-30,39-45,51-55,60-62,64-66,76-77H,5-8,17-28,31-38,46-49H2,1-4H3,(H,87,90)(H,88,91)(H,89,92)/t51-,52-,53-,60?,61?,62?,64?,65?,66?,76?/m0/s1
InChIKeySZJPFSWMCMWCAK-FFHBPEJNSA-N
XLogP15.19
TPSA201.41 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001406.78
LogP ≤ 515.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze N-[(2S)-1-cyclopropylpropan-2-yl]-7-[4-[4-[2-[[(2S)-1-cyclopropylpropan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]peroxycyclohexyl]-5-[4-[[3-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxymorpholin-4-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-cyclopropylpropan-2-yl]-7-[4-[4-[2-[[(2S)-1-cyclopropylpropan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]peroxycyclohexyl]-5-[4-[[3-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxymorpholin-4-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of N-[(2S)-1-cyclopropylpropan-2-yl]-7-[4-[4-[2-[[(2S)-1-cyclopropylpropan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]peroxycyclohexyl]-5-[4-[[3-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxymorpholin-4-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 155178622) is N-[(2S)-1-cyclopropylpropan-2-yl]-7-[4-[4-[2-[[(2S)-1-cyclopropylpropan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]peroxycyclohexyl]-5-[4-[[3-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxymorpholin-4-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for N-[(2S)-1-cyclopropylpropan-2-yl]-7-[4-[4-[2-[[(2S)-1-cyclopropylpropan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]peroxycyclohexyl]-5-[4-[[3-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxymorpholin-4-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for N-[(2S)-1-cyclopropylpropan-2-yl]-7-[4-[4-[2-[[(2S)-1-cyclopropylpropan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]peroxycyclohexyl]-5-[4-[[3-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxymorpholin-4-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is Cc1cc(-c2cc(C3CCC(OOC4CCC(c5cc(-c6ccc(CN7CCOCC7OC7CCC(c8cc(-c9ccc(CN%10CCOCC%10)cc9)c9cnc(N[C@@H](C)COC(F)F)nn89)CC7)cc6)c6cnc(N[C@@H](C)CC7CC7)nn56)CC4)CC3)n3nc(N[C@@H](C)CC4CC4)ncc23)ccn1.
What is the InChIKey of N-[(2S)-1-cyclopropylpropan-2-yl]-7-[4-[4-[2-[[(2S)-1-cyclopropylpropan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]peroxycyclohexyl]-5-[4-[[3-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxymorpholin-4-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is SZJPFSWMCMWCAK-FFHBPEJNSA-N. The full InChI is InChI=1S/C80H101F2N15O6/c1-50-39-63(29-30-83-50)69-42-72(97-75(69)45-85-79(91-97)88-52(3)38-55-7-8-55)62-21-27-66(28-22-62)103-102-65-25-19-61(20-26-65)71-41-68(73-43-84-78(90-95(71)73)87-51(2)37-54-5-6-54)59-15-11-57(12-16-59)47-94-33-36-99-49-76(94)101-64-23-17-60(18-24-64)70-40-67(58-13-9-56(10-14-58)46-93-31-34-98-35-32-93)74-44-86-80(92-96(70)74)89-53(4)48-100-77(81)82/h9-16,29-30,39-45,51-55,60-62,64-66,76-77H,5-8,17-28,31-38,46-49H2,1-4H3,(H,87,90)(H,88,91)(H,89,92)/t51-,52-,53-,60?,61?,62?,64?,65?,66?,76?/m0/s1.
What are the key properties of N-[(2S)-1-cyclopropylpropan-2-yl]-7-[4-[4-[2-[[(2S)-1-cyclopropylpropan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]peroxycyclohexyl]-5-[4-[[3-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxymorpholin-4-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
N-[(2S)-1-cyclopropylpropan-2-yl]-7-[4-[4-[2-[[(2S)-1-cyclopropylpropan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]peroxycyclohexyl]-5-[4-[[3-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxymorpholin-4-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 1406.78 g/mol, XLogP of 15.19, 28 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-cyclopropylpropan-2-yl]-7-[4-[4-[2-[[(2S)-1-cyclopropylpropan-2-yl]amino]-5-(2-methyl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]peroxycyclohexyl]-5-[4-[[3-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxymorpholin-4-yl]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 155178622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).