4-[[2-(4-hydroxycyclohexyl)oxy-3-pyridinyl]amino]-5-methyl-N-(4-oxo-1,4-oxathian-4-ylidene)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C23H28N6O5S — CID 118189924

IUPAC4-[[2-(4-hydroxycyclohexyl)oxy-3-pyridinyl]amino]-5-methyl-N-(4-oxo-1,4-oxathian-4-ylidene)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCc1c(C(=O)N=S2(=O)CCOCC2)cn2ncnc(Nc3cccnc3OC3CCC(O)CC3)c12
InChIInChI=1S/C23H28N6O5S/c1-15-18(22(31)28-35(32)11-9-33-10-12-35)13-29-20(15)21(25-14-26-29)27-19-3-2-8-24-23(19)34-17-6-4-16(30)5-7-17/h2-3,8,13-14,16-17,30H,4-7,9-12H2,1H3,(H,25,26,27)
InChIKeyQRDOATMWUBXKJK-UHFFFAOYSA-N
MW500.58 g/mol
LogP2.50
Rot. Bonds5

About 4-[[2-(4-hydroxycyclohexyl)oxy-3-pyridinyl]amino]-5-methyl-N-(4-oxo-1,4-oxathian-4-ylidene)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

4-[[2-(4-hydroxycyclohexyl)oxy-3-pyridinyl]amino]-5-methyl-N-(4-oxo-1,4-oxathian-4-ylidene)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 118189924) has the molecular formula C23H28N6O5S and a molecular weight of 500.58 g/mol. Its IUPAC name is 4-[[2-(4-hydroxycyclohexyl)oxy-3-pyridinyl]amino]-5-methyl-N-(4-oxo-1,4-oxathian-4-ylidene)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound Name4-[[2-(4-hydroxycyclohexyl)oxy-3-pyridinyl]amino]-5-methyl-N-(4-oxo-1,4-oxathian-4-ylidene)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
PubChem CID118189924
Molecular FormulaC23H28N6O5S
Molecular Weight500.58 g/mol
Exact Mass500.18
IUPAC Name4-[[2-(4-hydroxycyclohexyl)oxy-3-pyridinyl]amino]-5-methyl-N-(4-oxo-1,4-oxathian-4-ylidene)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCc1c(C(=O)N=S2(=O)CCOCC2)cn2ncnc(Nc3cccnc3OC3CCC(O)CC3)c12
InChIInChI=1S/C23H28N6O5S/c1-15-18(22(31)28-35(32)11-9-33-10-12-35)13-29-20(15)21(25-14-26-29)27-19-3-2-8-24-23(19)34-17-6-4-16(30)5-7-17/h2-3,8,13-14,16-17,30H,4-7,9-12H2,1H3,(H,25,26,27)
InChIKeyQRDOATMWUBXKJK-UHFFFAOYSA-N
XLogP2.50
TPSA140.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[[2-(4-hydroxycyclohexyl)oxy-3-pyridinyl]amino]-5-methyl-N-(4-oxo-1,4-oxathian-4-ylidene)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide with MolForge

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Related Compounds

N-(2-methoxyethyl-methyl-oxo-λ6-sulfanylidene)-5-methyl-4-[[2-(1-methylsulfonylpiperidin-3-yl)oxy-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 144864869
4-[2-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoroanilino]-5-methyl-N-(1-oxothiolan-1-ylidene)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 118189851
N-(2-methoxyethylidene-methyl-oxo-λ6-sulfanyl)-5-methyl-4-[[2-(1-methylsulfonylpiperidin-3-yl)oxy-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 123670639
1-[4-[2-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoroanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]imino-N-ethyl-1-oxo-1,4-thiazinane-4-carboxamide
CID 118189913
4-[[3-[[7-[(ethyl-methyl-oxo-λ6-sulfanylidene)amino]-5-methylquinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol
CID 90140519
4-[[3-[[5-methyl-7-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]quinazolin-4-yl]amino]-2-pyridinyl]oxy]cyclohexan-1-ol
CID 123757531
5,7-dimethyl-N-[2-(oxan-4-yloxy)-3-pyridinyl]quinazolin-4-amine
CID 123801543
N-[dimethyl(oxo)-λ6-sulfanylidene]-4-[4-fluoro-2-[(3R)-1-methylsulfonylpiperidin-3-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 118189898
4-[2-[[(3aR,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoroanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;1,4-oxathiane
CID 144864891
7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methyl-N-[2-(oxan-4-yloxy)-3-pyridinyl]quinazolin-4-amine
CID 90140607
N-(ethyl-methyl-oxo-λ6-sulfanylidene)-4-[4-fluoro-2-[(3R)-1-methylsulfonylpiperidin-3-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 118189911
5-[(2-cyclopropyloxy-3-pyridinyl)amino]-N-(2-hydroxycyclobutyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137441543

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-hydroxycyclohexyl)oxy-3-pyridinyl]amino]-5-methyl-N-(4-oxo-1,4-oxathian-4-ylidene)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The IUPAC name of 4-[[2-(4-hydroxycyclohexyl)oxy-3-pyridinyl]amino]-5-methyl-N-(4-oxo-1,4-oxathian-4-ylidene)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 118189924) is 4-[[2-(4-hydroxycyclohexyl)oxy-3-pyridinyl]amino]-5-methyl-N-(4-oxo-1,4-oxathian-4-ylidene)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for 4-[[2-(4-hydroxycyclohexyl)oxy-3-pyridinyl]amino]-5-methyl-N-(4-oxo-1,4-oxathian-4-ylidene)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The canonical SMILES for 4-[[2-(4-hydroxycyclohexyl)oxy-3-pyridinyl]amino]-5-methyl-N-(4-oxo-1,4-oxathian-4-ylidene)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is Cc1c(C(=O)N=S2(=O)CCOCC2)cn2ncnc(Nc3cccnc3OC3CCC(O)CC3)c12.
What is the InChIKey of 4-[[2-(4-hydroxycyclohexyl)oxy-3-pyridinyl]amino]-5-methyl-N-(4-oxo-1,4-oxathian-4-ylidene)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The InChIKey is QRDOATMWUBXKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O5S/c1-15-18(22(31)28-35(32)11-9-33-10-12-35)13-29-20(15)21(25-14-26-29)27-19-3-2-8-24-23(19)34-17-6-4-16(30)5-7-17/h2-3,8,13-14,16-17,30H,4-7,9-12H2,1H3,(H,25,26,27).
What are the key properties of 4-[[2-(4-hydroxycyclohexyl)oxy-3-pyridinyl]amino]-5-methyl-N-(4-oxo-1,4-oxathian-4-ylidene)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
4-[[2-(4-hydroxycyclohexyl)oxy-3-pyridinyl]amino]-5-methyl-N-(4-oxo-1,4-oxathian-4-ylidene)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 500.58 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-hydroxycyclohexyl)oxy-3-pyridinyl]amino]-5-methyl-N-(4-oxo-1,4-oxathian-4-ylidene)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 118189924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).