imino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane

C21H26N6O2S — CID 154961493

IUPACimino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-c3c(C)cnc4[nH]ccc34)n2)CC1
InChIInChI=1S/C21H26N6O2S/c1-13-11-24-19-15(4-7-23-19)18(13)20-25-16(21(5-6-21)30(3,22)28)10-17(26-20)27-8-9-29-12-14(27)2/h4,7,10-11,14,22H,5-6,8-9,12H2,1-3H3,(H,23,24)/t14-,30?/m1/s1
InChIKeyHBLWKBOEEIZKCA-PWSAKUHLSA-N
MW426.55 g/mol
LogP3.22
Rot. Bonds4

About imino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane

imino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane (PubChem CID 154961493) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is imino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane.

Molecular Properties

Compound Nameimino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane
PubChem CID154961493
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Nameimino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane
SMILES[H]N=S(C)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-c3c(C)cnc4[nH]ccc34)n2)CC1
InChIInChI=1S/C21H26N6O2S/c1-13-11-24-19-15(4-7-23-19)18(13)20-25-16(21(5-6-21)30(3,22)28)10-17(26-20)27-8-9-29-12-14(27)2/h4,7,10-11,14,22H,5-6,8-9,12H2,1-3H3,(H,23,24)/t14-,30?/m1/s1
InChIKeyHBLWKBOEEIZKCA-PWSAKUHLSA-N
XLogP3.22
TPSA107.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze imino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane with MolForge

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Related Compounds

[1-[2-(5-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane
CID 154961462
imino-methyl-[1-[6-[(3S)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane
CID 119081226
imino-[4-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methyl-oxo-λ6-sulfane
CID 54762020
CID 167996467
CID 167996467
imino-[1-[2-methoxy-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfane
CID 171463158
[1-[2-(1-but-3-ynylpyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane
CID 172537295
imino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-methylsulfanylpyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane
CID 166756222
4-[2-(1H-indol-4-yl)-6-(1-propan-2-ylsulfonylcyclopropyl)pyrimidin-4-yl]-3-methylmorpholine
CID 75184871
4-fluoro-N-methyl-7-[4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl]-1H-benzimidazol-2-amine
CID 54761647
4-fluoro-N-methyl-7-[4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl]-1H-benzimidazol-2-amine
CID 54761646
(2S)-2-methyl-2-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]thiolane 1,1-dioxide
CID 137498405
dichloropalladium;(3R)-4-[2-(1H-indol-4-yl)-6-(1-propan-2-ylsulfonylcyclopropyl)pyrimidin-4-yl]-3-methylmorpholine;bis(triphenylphosphane)
CID 173214634

Frequently Asked Questions

What is the IUPAC name of imino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane?
The IUPAC name of imino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane (CID 154961493) is imino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane.
What is the SMILES notation for imino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane?
The canonical SMILES for imino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane is [H]N=S(C)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-c3c(C)cnc4[nH]ccc34)n2)CC1.
What is the InChIKey of imino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane?
The InChIKey is HBLWKBOEEIZKCA-PWSAKUHLSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-13-11-24-19-15(4-7-23-19)18(13)20-25-16(21(5-6-21)30(3,22)28)10-17(26-20)27-8-9-29-12-14(27)2/h4,7,10-11,14,22H,5-6,8-9,12H2,1-3H3,(H,23,24)/t14-,30?/m1/s1.
What are the key properties of imino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane?
imino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane has a molecular weight of 426.55 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for imino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane is sourced from PubChem (CID 154961493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).