cyclopropyl-methyl-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-oxo-λ6-sulfane

C21H25N5O2S — CID 139493216

IUPACcyclopropyl-methyl-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-oxo-λ6-sulfane
SMILESC[C@@H]1COCCN1c1cc(N=S(C)(=O)C2CC2)nc(-c2ccnc3[nH]ccc23)c1
InChIInChI=1S/C21H25N5O2S/c1-14-13-28-10-9-26(14)15-11-19(17-5-7-22-21-18(17)6-8-23-21)24-20(12-15)25-29(2,27)16-3-4-16/h5-8,11-12,14,16H,3-4,9-10,13H2,1-2H3,(H,22,23)/t14-,29?/m1/s1
InChIKeyMAWOLROLLDMOLC-AIGSFVTNSA-N
MW411.53 g/mol
LogP3.74
Rot. Bonds4

About cyclopropyl-methyl-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-oxo-λ6-sulfane

cyclopropyl-methyl-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-oxo-λ6-sulfane (PubChem CID 139493216) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is cyclopropyl-methyl-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-oxo-λ6-sulfane.

Molecular Properties

Compound Namecyclopropyl-methyl-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-oxo-λ6-sulfane
PubChem CID139493216
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Namecyclopropyl-methyl-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-oxo-λ6-sulfane
SMILESC[C@@H]1COCCN1c1cc(N=S(C)(=O)C2CC2)nc(-c2ccnc3[nH]ccc23)c1
InChIInChI=1S/C21H25N5O2S/c1-14-13-28-10-9-26(14)15-11-19(17-5-7-22-21-18(17)6-8-23-21)24-20(12-15)25-29(2,27)16-3-4-16/h5-8,11-12,14,16H,3-4,9-10,13H2,1-2H3,(H,22,23)/t14-,29?/m1/s1
InChIKeyMAWOLROLLDMOLC-AIGSFVTNSA-N
XLogP3.74
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-methyl-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-oxo-λ6-sulfane?
The IUPAC name of cyclopropyl-methyl-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-oxo-λ6-sulfane (CID 139493216) is cyclopropyl-methyl-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-oxo-λ6-sulfane.
What is the SMILES notation for cyclopropyl-methyl-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-oxo-λ6-sulfane?
The canonical SMILES for cyclopropyl-methyl-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-oxo-λ6-sulfane is C[C@@H]1COCCN1c1cc(N=S(C)(=O)C2CC2)nc(-c2ccnc3[nH]ccc23)c1.
What is the InChIKey of cyclopropyl-methyl-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-oxo-λ6-sulfane?
The InChIKey is MAWOLROLLDMOLC-AIGSFVTNSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-14-13-28-10-9-26(14)15-11-19(17-5-7-22-21-18(17)6-8-23-21)24-20(12-15)25-29(2,27)16-3-4-16/h5-8,11-12,14,16H,3-4,9-10,13H2,1-2H3,(H,22,23)/t14-,29?/m1/s1.
What are the key properties of cyclopropyl-methyl-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-oxo-λ6-sulfane?
cyclopropyl-methyl-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-oxo-λ6-sulfane has a molecular weight of 411.53 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-methyl-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-oxo-λ6-sulfane is sourced from PubChem (CID 139493216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).