N-[4-[[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]amino]cyclohexyl]thiadiazole-4-carboxamide

C22H23N9O3S — CID 53472630

IUPACN-[4-[[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]amino]cyclohexyl]thiadiazole-4-carboxamide
SMILESCOc1cc(-c2cc(C(=O)NC3CCC(NC(=O)c4csnn4)CC3)c3c(N)ncnn23)ccn1
InChIInChI=1S/C22H23N9O3S/c1-34-18-8-12(6-7-24-18)17-9-15(19-20(23)25-11-26-31(17)19)21(32)27-13-2-4-14(5-3-13)28-22(33)16-10-35-30-29-16/h6-11,13-14H,2-5H2,1H3,(H,27,32)(H,28,33)(H2,23,25,26)
InChIKeyBSWZTTACHBIIHB-UHFFFAOYSA-N
MW493.55 g/mol
LogP1.70
Rot. Bonds6

About N-[4-[[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]amino]cyclohexyl]thiadiazole-4-carboxamide

N-[4-[[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]amino]cyclohexyl]thiadiazole-4-carboxamide (PubChem CID 53472630) has the molecular formula C22H23N9O3S and a molecular weight of 493.55 g/mol. Its IUPAC name is N-[4-[[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]amino]cyclohexyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]amino]cyclohexyl]thiadiazole-4-carboxamide
PubChem CID53472630
Molecular FormulaC22H23N9O3S
Molecular Weight493.55 g/mol
Exact Mass493.16
IUPAC NameN-[4-[[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]amino]cyclohexyl]thiadiazole-4-carboxamide
SMILESCOc1cc(-c2cc(C(=O)NC3CCC(NC(=O)c4csnn4)CC3)c3c(N)ncnn23)ccn1
InChIInChI=1S/C22H23N9O3S/c1-34-18-8-12(6-7-24-18)17-9-15(19-20(23)25-11-26-31(17)19)21(32)27-13-2-4-14(5-3-13)28-22(33)16-10-35-30-29-16/h6-11,13-14H,2-5H2,1H3,(H,27,32)(H,28,33)(H2,23,25,26)
InChIKeyBSWZTTACHBIIHB-UHFFFAOYSA-N
XLogP1.70
TPSA162.31 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.55
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[4-[[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]amino]cyclohexyl]thiadiazole-4-carboxamide with MolForge

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Related Compounds

4-amino-7-(2-methoxy-4-pyridinyl)-N-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 71225066
4-amino-N-[4-[(2-cyanoacetyl)amino]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 71225233
4-amino-N-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]cyclohexyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 71225217
4-amino-7-(2-methoxy-4-pyridinyl)-N-[4-[[2-methyl-2-(methylamino)propanoyl]amino]cyclohexyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 71225283
4-amino-7-(2-methoxy-4-pyridinyl)-N-[(3R)-piperidin-3-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 71225176
4-amino-7-(2-methoxy-4-pyridinyl)-N-(4-morpholin-4-ylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 71225265
4-amino-7-(2-methoxy-4-pyridinyl)-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 71225343
4-amino-7-(2-methoxy-4-pyridinyl)-N-[4-[methyl-[2-(methylamino)ethyl]carbamoyl]cyclohexyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 71225116
4-amino-N-[(3-methoxyphenyl)methyl]-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
CID 71225557
1-[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-[4-[5-(methoxymethyl)-1H-pyrazol-3-yl]cyclohexyl]ethanone
CID 161075921
4-[(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)amino]butylcarbamic acid
CID 71225228
N-cyclopropyl-3-(2-methoxy-4-pyridinyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 118686681

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]amino]cyclohexyl]thiadiazole-4-carboxamide?
The IUPAC name of N-[4-[[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]amino]cyclohexyl]thiadiazole-4-carboxamide (CID 53472630) is N-[4-[[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]amino]cyclohexyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[4-[[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]amino]cyclohexyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-[4-[[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]amino]cyclohexyl]thiadiazole-4-carboxamide is COc1cc(-c2cc(C(=O)NC3CCC(NC(=O)c4csnn4)CC3)c3c(N)ncnn23)ccn1.
What is the InChIKey of N-[4-[[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]amino]cyclohexyl]thiadiazole-4-carboxamide?
The InChIKey is BSWZTTACHBIIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N9O3S/c1-34-18-8-12(6-7-24-18)17-9-15(19-20(23)25-11-26-31(17)19)21(32)27-13-2-4-14(5-3-13)28-22(33)16-10-35-30-29-16/h6-11,13-14H,2-5H2,1H3,(H,27,32)(H,28,33)(H2,23,25,26).
What are the key properties of N-[4-[[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]amino]cyclohexyl]thiadiazole-4-carboxamide?
N-[4-[[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]amino]cyclohexyl]thiadiazole-4-carboxamide has a molecular weight of 493.55 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-amino-7-(2-methoxy-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazine-5-carbonyl]amino]cyclohexyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 53472630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).