4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-1-propan-2-yloxypropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

C74H99F3N16O4 — CID 158881650

IUPAC4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-1-propan-2-yloxypropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOC[C@H](C)Nc1ncc2c(-c3cncc(CN4CCOCC4)c3)cc(C3CCC(O)CC3)n2n1.Cc1cc(-c2cc(C3CCC(C)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)ccn1.Cc1cc(-c2cc(C3CCC(C)CC3)n3nc(N[C@@H](C)COC(C)C)ncc23)ccn1
InChIInChI=1S/C26H36N6O3.C25H35N5O.C23H28F3N5/c1-18(17-34-2)29-26-28-15-25-23(12-24(32(25)30-26)20-3-5-22(33)6-4-20)21-11-19(13-27-14-21)16-31-7-9-35-10-8-31;1-16(2)31-15-19(5)28-25-27-14-24-22(21-10-11-26-18(4)12-21)13-23(30(24)29-25)20-8-6-17(3)7-9-20;1-14-4-6-17(7-5-14)20-11-19(18-8-9-27-15(2)10-18)21-13-28-22(30-31(20)21)29-16(3)12-23(24,25)26/h11-15,18,20,22,33H,3-10,16-17H2,1-2H3,(H,29,30);10-14,16-17,19-20H,6-9,15H2,1-5H3,(H,28,29);8-11,13-14,16-17H,4-7,12H2,1-3H3,(H,29,30)/t18-,20?,22?;17?,19-,20?;14?,16-,17?/m000/s1
InChIKeyJDCGNGGALUJKJA-GXGFMBKESA-N
MW1333.71 g/mol
LogP14.85
Rot. Bonds20

About 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-1-propan-2-yloxypropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-1-propan-2-yloxypropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 158881650) has the molecular formula C74H99F3N16O4 and a molecular weight of 1333.71 g/mol. Its IUPAC name is 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-1-propan-2-yloxypropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound Name4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-1-propan-2-yloxypropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID158881650
Molecular FormulaC74H99F3N16O4
Molecular Weight1333.71 g/mol
Exact Mass1332.80
IUPAC Name4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-1-propan-2-yloxypropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOC[C@H](C)Nc1ncc2c(-c3cncc(CN4CCOCC4)c3)cc(C3CCC(O)CC3)n2n1.Cc1cc(-c2cc(C3CCC(C)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)ccn1.Cc1cc(-c2cc(C3CCC(C)CC3)n3nc(N[C@@H](C)COC(C)C)ncc23)ccn1
InChIInChI=1S/C26H36N6O3.C25H35N5O.C23H28F3N5/c1-18(17-34-2)29-26-28-15-25-23(12-24(32(25)30-26)20-3-5-22(33)6-4-20)21-11-19(13-27-14-21)16-31-7-9-35-10-8-31;1-16(2)31-15-19(5)28-25-27-14-24-22(21-10-11-26-18(4)12-21)13-23(30(24)29-25)20-8-6-17(3)7-9-20;1-14-4-6-17(7-5-14)20-11-19(18-8-9-27-15(2)10-18)21-13-28-22(30-31(20)21)29-16(3)12-23(24,25)26/h11-15,18,20,22,33H,3-10,16-17H2,1-2H3,(H,29,30);10-14,16-17,19-20H,6-9,15H2,1-5H3,(H,28,29);8-11,13-14,16-17H,4-7,12H2,1-3H3,(H,29,30)/t18-,20?,22?;17?,19-,20?;14?,16-,17?/m000/s1
InChIKeyJDCGNGGALUJKJA-GXGFMBKESA-N
XLogP14.85
TPSA216.49 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001333.71
LogP ≤ 514.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-1-propan-2-yloxypropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

1,2-Bis[7-(6-fluoro-5-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1,2-bis(4-morpholin-4-ylphenyl)hydrazine
CID 89643840
4-[4-[7-[[4-[(3R,4S,5S)-3-amino-4-(2-cyanoethoxy)-5-methylpiperidin-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile
CID 90251801
3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(2-hydroxyethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile
CID 90251807
N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine
CID 90252132
N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine
CID 90252179
(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol
CID 90252257
(1R,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol
CID 90252271
(1S,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol
CID 90252302
(1R,2R,4R,6S)-2-amino-4-[3-[[2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexan-1-ol
CID 90252352
N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(oxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine
CID 90252394
N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-amine
CID 90252396
(3R,4R,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(4-fluorooxan-4-yl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-ol
CID 90252521

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-1-propan-2-yloxypropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-1-propan-2-yloxypropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 158881650) is 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-1-propan-2-yloxypropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-1-propan-2-yloxypropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-1-propan-2-yloxypropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is COC[C@H](C)Nc1ncc2c(-c3cncc(CN4CCOCC4)c3)cc(C3CCC(O)CC3)n2n1.Cc1cc(-c2cc(C3CCC(C)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)ccn1.Cc1cc(-c2cc(C3CCC(C)CC3)n3nc(N[C@@H](C)COC(C)C)ncc23)ccn1.
What is the InChIKey of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-1-propan-2-yloxypropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is JDCGNGGALUJKJA-GXGFMBKESA-N. The full InChI is InChI=1S/C26H36N6O3.C25H35N5O.C23H28F3N5/c1-18(17-34-2)29-26-28-15-25-23(12-24(32(25)30-26)20-3-5-22(33)6-4-20)21-11-19(13-27-14-21)16-31-7-9-35-10-8-31;1-16(2)31-15-19(5)28-25-27-14-24-22(21-10-11-26-18(4)12-21)13-23(30(24)29-25)20-8-6-17(3)7-9-20;1-14-4-6-17(7-5-14)20-11-19(18-8-9-27-15(2)10-18)21-13-28-22(30-31(20)21)29-16(3)12-23(24,25)26/h11-15,18,20,22,33H,3-10,16-17H2,1-2H3,(H,29,30);10-14,16-17,19-20H,6-9,15H2,1-5H3,(H,28,29);8-11,13-14,16-17H,4-7,12H2,1-3H3,(H,29,30)/t18-,20?,22?;17?,19-,20?;14?,16-,17?/m000/s1.
What are the key properties of 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-1-propan-2-yloxypropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-1-propan-2-yloxypropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 1333.71 g/mol, XLogP of 14.85, 20 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-1-propan-2-yloxypropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;7-(4-methylcyclohexyl)-5-(2-methyl-4-pyridinyl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 158881650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).