[3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol;N-[[3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methyl]methanesulfonamide;1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;N,N-dimethyl-1-[2-[3-(methylsulfonylmethyl)phenyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methanamine;sulfur dioxide

C99H128N26O13S3 — CID 161367905

IUPAC[3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol;N-[[3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methyl]methanesulfonamide;1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;N,N-dimethyl-1-[2-[3-(methylsulfonylmethyl)phenyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methanamine;sulfur dioxide
SMILESCN(C)Cc1cc2c(N3CCOCC3)nc(-c3cccc(CNS(C)(=O)=O)c3)nn2c1.CN(C)Cc1cc2c(N3CCOCC3)nc(-c3cccc(CO)c3)nn2c1.CN(C)Cc1cc2c(N3CCOCC3)nc(-c3cccc(CS(C)(=O)=O)c3)nn2c1.CN1CCN(Cc2cc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(C(=O)N6CCC(N(C)C)CC6)cc5)cc4)nn3c2)CC1.O=S=O
InChIInChI=1S/C37H48N10O3.C21H28N6O3S.C21H27N5O3S.C20H25N5O2.O2S/c1-42(2)32-12-14-46(15-13-32)36(48)29-6-10-31(11-7-29)39-37(49)38-30-8-4-28(5-9-30)34-40-35(45-20-22-50-23-21-45)33-24-27(26-47(33)41-34)25-44-18-16-43(3)17-19-44;1-25(2)14-17-12-19-21(26-7-9-30-10-8-26)23-20(24-27(19)15-17)18-6-4-5-16(11-18)13-22-31(3,28)29;1-24(2)13-17-12-19-21(25-7-9-29-10-8-25)22-20(23-26(19)14-17)18-6-4-5-16(11-18)15-30(3,27)28;1-23(2)12-16-11-18-20(24-6-8-27-9-7-24)21-19(22-25(18)13-16)17-5-3-4-15(10-17)14-26;1-3-2/h4-11,24,26,32H,12-23,25H2,1-3H3,(H2,38,39,49);4-6,11-12,15,22H,7-10,13-14H2,1-3H3;4-6,11-12,14H,7-10,13,15H2,1-3H3;3-5,10-11,13,26H,6-9,12,14H2,1-2H3;
InChIKeyVQBFBUKHXGFBNQ-UHFFFAOYSA-N
MW1986.48 g/mol
LogP8.09
Rot. Bonds26

About [3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol;N-[[3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methyl]methanesulfonamide;1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;N,N-dimethyl-1-[2-[3-(methylsulfonylmethyl)phenyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methanamine;sulfur dioxide

[3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol;N-[[3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methyl]methanesulfonamide;1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;N,N-dimethyl-1-[2-[3-(methylsulfonylmethyl)phenyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methanamine;sulfur dioxide (PubChem CID 161367905) has the molecular formula C99H128N26O13S3 and a molecular weight of 1986.48 g/mol. Its IUPAC name is [3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol;N-[[3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methyl]methanesulfonamide;1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;N,N-dimethyl-1-[2-[3-(methylsulfonylmethyl)phenyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methanamine;sulfur dioxide.

Molecular Properties

Compound Name[3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol;N-[[3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methyl]methanesulfonamide;1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;N,N-dimethyl-1-[2-[3-(methylsulfonylmethyl)phenyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methanamine;sulfur dioxide
PubChem CID161367905
Molecular FormulaC99H128N26O13S3
Molecular Weight1986.48 g/mol
Exact Mass1984.93
IUPAC Name[3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol;N-[[3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methyl]methanesulfonamide;1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;N,N-dimethyl-1-[2-[3-(methylsulfonylmethyl)phenyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methanamine;sulfur dioxide
SMILESCN(C)Cc1cc2c(N3CCOCC3)nc(-c3cccc(CNS(C)(=O)=O)c3)nn2c1.CN(C)Cc1cc2c(N3CCOCC3)nc(-c3cccc(CO)c3)nn2c1.CN(C)Cc1cc2c(N3CCOCC3)nc(-c3cccc(CS(C)(=O)=O)c3)nn2c1.CN1CCN(Cc2cc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(C(=O)N6CCC(N(C)C)CC6)cc5)cc4)nn3c2)CC1.O=S=O
InChIInChI=1S/C37H48N10O3.C21H28N6O3S.C21H27N5O3S.C20H25N5O2.O2S/c1-42(2)32-12-14-46(15-13-32)36(48)29-6-10-31(11-7-29)39-37(49)38-30-8-4-28(5-9-30)34-40-35(45-20-22-50-23-21-45)33-24-27(26-47(33)41-34)25-44-18-16-43(3)17-19-44;1-25(2)14-17-12-19-21(26-7-9-30-10-8-26)23-20(24-27(19)15-17)18-6-4-5-16(11-18)13-22-31(3,28)29;1-24(2)13-17-12-19-21(25-7-9-29-10-8-25)22-20(23-26(19)14-17)18-6-4-5-16(11-18)15-30(3,27)28;1-23(2)12-16-11-18-20(24-6-8-27-9-7-24)21-19(22-25(18)13-16)17-5-3-4-15(10-17)14-26;1-3-2/h4-11,24,26,32H,12-23,25H2,1-3H3,(H2,38,39,49);4-6,11-12,15,22H,7-10,13-14H2,1-3H3;4-6,11-12,14H,7-10,13,15H2,1-3H3;3-5,10-11,13,26H,6-9,12,14H2,1-2H3;
InChIKeyVQBFBUKHXGFBNQ-UHFFFAOYSA-N
XLogP8.09
TPSA386.20 Ų
H-Bond Donors4
H-Bond Acceptors35
Rotatable Bonds26
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001986.48
LogP ≤ 58.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1035

Analyze [3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol;N-[[3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methyl]methanesulfonamide;1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;N,N-dimethyl-1-[2-[3-(methylsulfonylmethyl)phenyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methanamine;sulfur dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol;N-[[3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methyl]methanesulfonamide;1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;N,N-dimethyl-1-[2-[3-(methylsulfonylmethyl)phenyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methanamine;sulfur dioxide?
The IUPAC name of [3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol;N-[[3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methyl]methanesulfonamide;1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;N,N-dimethyl-1-[2-[3-(methylsulfonylmethyl)phenyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methanamine;sulfur dioxide (CID 161367905) is [3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol;N-[[3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methyl]methanesulfonamide;1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;N,N-dimethyl-1-[2-[3-(methylsulfonylmethyl)phenyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methanamine;sulfur dioxide.
What is the SMILES notation for [3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol;N-[[3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methyl]methanesulfonamide;1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;N,N-dimethyl-1-[2-[3-(methylsulfonylmethyl)phenyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methanamine;sulfur dioxide?
The canonical SMILES for [3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol;N-[[3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methyl]methanesulfonamide;1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;N,N-dimethyl-1-[2-[3-(methylsulfonylmethyl)phenyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methanamine;sulfur dioxide is CN(C)Cc1cc2c(N3CCOCC3)nc(-c3cccc(CNS(C)(=O)=O)c3)nn2c1.CN(C)Cc1cc2c(N3CCOCC3)nc(-c3cccc(CO)c3)nn2c1.CN(C)Cc1cc2c(N3CCOCC3)nc(-c3cccc(CS(C)(=O)=O)c3)nn2c1.CN1CCN(Cc2cc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(C(=O)N6CCC(N(C)C)CC6)cc5)cc4)nn3c2)CC1.O=S=O.
What is the InChIKey of [3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol;N-[[3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methyl]methanesulfonamide;1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;N,N-dimethyl-1-[2-[3-(methylsulfonylmethyl)phenyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methanamine;sulfur dioxide?
The InChIKey is VQBFBUKHXGFBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N10O3.C21H28N6O3S.C21H27N5O3S.C20H25N5O2.O2S/c1-42(2)32-12-14-46(15-13-32)36(48)29-6-10-31(11-7-29)39-37(49)38-30-8-4-28(5-9-30)34-40-35(45-20-22-50-23-21-45)33-24-27(26-47(33)41-34)25-44-18-16-43(3)17-19-44;1-25(2)14-17-12-19-21(26-7-9-30-10-8-26)23-20(24-27(19)15-17)18-6-4-5-16(11-18)13-22-31(3,28)29;1-24(2)13-17-12-19-21(25-7-9-29-10-8-25)22-20(23-26(19)14-17)18-6-4-5-16(11-18)15-30(3,27)28;1-23(2)12-16-11-18-20(24-6-8-27-9-7-24)21-19(22-25(18)13-16)17-5-3-4-15(10-17)14-26;1-3-2/h4-11,24,26,32H,12-23,25H2,1-3H3,(H2,38,39,49);4-6,11-12,15,22H,7-10,13-14H2,1-3H3;4-6,11-12,14H,7-10,13,15H2,1-3H3;3-5,10-11,13,26H,6-9,12,14H2,1-2H3;.
What are the key properties of [3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol;N-[[3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methyl]methanesulfonamide;1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;N,N-dimethyl-1-[2-[3-(methylsulfonylmethyl)phenyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methanamine;sulfur dioxide?
[3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol;N-[[3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methyl]methanesulfonamide;1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;N,N-dimethyl-1-[2-[3-(methylsulfonylmethyl)phenyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methanamine;sulfur dioxide has a molecular weight of 1986.48 g/mol, XLogP of 8.09, 26 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methanol;N-[[3-[6-[(dimethylamino)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]methyl]methanesulfonamide;1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;N,N-dimethyl-1-[2-[3-(methylsulfonylmethyl)phenyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methanamine;sulfur dioxide is sourced from PubChem (CID 161367905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).