3-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-b]pyridin-1-yl]prop-2-en-1-imine

C18H24N6O2S — CID 176598557

IUPAC3-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-b]pyridin-1-yl]prop-2-en-1-imine
SMILES[H]/N=C/C=Cn1ncc2c(N=S(C)(=O)C3CC3)cc(N3CCOC[C@H]3C)nc21
InChIInChI=1S/C18H24N6O2S/c1-13-12-26-9-8-23(13)17-10-16(22-27(2,25)14-4-5-14)15-11-20-24(7-3-6-19)18(15)21-17/h3,6-7,10-11,13-14,19H,4-5,8-9,12H2,1-2H3/b7-3?,19-6+/t13-,27?/m1/s1
InChIKeyVRLGLEIDEAWLQN-GJTVZCKBSA-N
MW388.50 g/mol
LogP2.67
Rot. Bonds5

About 3-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-b]pyridin-1-yl]prop-2-en-1-imine

3-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-b]pyridin-1-yl]prop-2-en-1-imine (PubChem CID 176598557) has the molecular formula C18H24N6O2S and a molecular weight of 388.50 g/mol. Its IUPAC name is 3-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-b]pyridin-1-yl]prop-2-en-1-imine.

Molecular Properties

Compound Name3-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-b]pyridin-1-yl]prop-2-en-1-imine
PubChem CID176598557
Molecular FormulaC18H24N6O2S
Molecular Weight388.50 g/mol
Exact Mass388.17
IUPAC Name3-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-b]pyridin-1-yl]prop-2-en-1-imine
SMILES[H]/N=C/C=Cn1ncc2c(N=S(C)(=O)C3CC3)cc(N3CCOC[C@H]3C)nc21
InChIInChI=1S/C18H24N6O2S/c1-13-12-26-9-8-23(13)17-10-16(22-27(2,25)14-4-5-14)15-11-20-24(7-3-6-19)18(15)21-17/h3,6-7,10-11,13-14,19H,4-5,8-9,12H2,1-2H3/b7-3?,19-6+/t13-,27?/m1/s1
InChIKeyVRLGLEIDEAWLQN-GJTVZCKBSA-N
XLogP2.67
TPSA96.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-b]pyridin-1-yl]prop-2-en-1-imine with MolForge

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Related Compounds

cyclopropyl-methyl-[6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]imino-oxo-λ6-sulfane
CID 175679888
dimethyl-[[6-[(3R)-3-methylmorpholin-4-yl]-1H-pyrazolo[5,4-b]pyridin-4-yl]imino]-oxo-λ6-sulfane
CID 176598541
methyl-[6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]imino-oxo-pyridin-4-yl-λ6-sulfane
CID 176598553
4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyrimidin-2-amine
CID 155658783
[2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane
CID 137405601
1-[1-(1-amino-3-iminoprop-1-enyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-b]pyridin-4-yl]cyclohexane-1-carboxamide
CID 174025535
4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridin-2-amine
CID 137417679
6-amino-4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridine-2-carbaldehyde
CID 137422297
6-chloro-4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridin-2-amine
CID 137417788
2-[8-[(Z)-1-amino-3-iminoprop-1-enyl]-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-4-yl]-3,3-dimethylbutan-2-ol
CID 126486717
cyclopropyl-[2-[2-methoxy-6-[2-(4-methoxyphenyl)ethyl]-4-pyridinyl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane
CID 159010925
dimethyl-[2-(2-methylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane
CID 142518006

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-b]pyridin-1-yl]prop-2-en-1-imine?
The IUPAC name of 3-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-b]pyridin-1-yl]prop-2-en-1-imine (CID 176598557) is 3-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-b]pyridin-1-yl]prop-2-en-1-imine.
What is the SMILES notation for 3-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-b]pyridin-1-yl]prop-2-en-1-imine?
The canonical SMILES for 3-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-b]pyridin-1-yl]prop-2-en-1-imine is [H]/N=C/C=Cn1ncc2c(N=S(C)(=O)C3CC3)cc(N3CCOC[C@H]3C)nc21.
What is the InChIKey of 3-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-b]pyridin-1-yl]prop-2-en-1-imine?
The InChIKey is VRLGLEIDEAWLQN-GJTVZCKBSA-N. The full InChI is InChI=1S/C18H24N6O2S/c1-13-12-26-9-8-23(13)17-10-16(22-27(2,25)14-4-5-14)15-11-20-24(7-3-6-19)18(15)21-17/h3,6-7,10-11,13-14,19H,4-5,8-9,12H2,1-2H3/b7-3?,19-6+/t13-,27?/m1/s1.
What are the key properties of 3-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-b]pyridin-1-yl]prop-2-en-1-imine?
3-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-b]pyridin-1-yl]prop-2-en-1-imine has a molecular weight of 388.50 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrazolo[5,4-b]pyridin-1-yl]prop-2-en-1-imine is sourced from PubChem (CID 176598557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).