[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

C24H32N6O2S — CID 154961462

IUPAC[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
SMILES[H]N=S(C)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-c3c(C(C)(C)C)cnc4[nH]ccc34)n2)CC1
InChIInChI=1S/C24H32N6O2S/c1-15-14-32-11-10-30(15)19-12-18(24(7-8-24)33(5,25)31)28-22(29-19)20-16-6-9-26-21(16)27-13-17(20)23(2,3)4/h6,9,12-13,15,25H,7-8,10-11,14H2,1-5H3,(H,26,27)/t15-,33?/m1/s1
InChIKeyOAOUBOUMTNAMHS-FJNJALAMSA-N
MW468.63 g/mol
LogP4.21
Rot. Bonds4

About [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

[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 (PubChem CID 154961462) has the molecular formula C24H32N6O2S and a molecular weight of 468.63 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID154961462
Molecular FormulaC24H32N6O2S
Molecular Weight468.63 g/mol
Exact Mass468.23
IUPAC Name[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
SMILES[H]N=S(C)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-c3c(C(C)(C)C)cnc4[nH]ccc34)n2)CC1
InChIInChI=1S/C24H32N6O2S/c1-15-14-32-11-10-30(15)19-12-18(24(7-8-24)33(5,25)31)28-22(29-19)20-16-6-9-26-21(16)27-13-17(20)23(2,3)4/h6,9,12-13,15,25H,7-8,10-11,14H2,1-5H3,(H,26,27)/t15-,33?/m1/s1
InChIKeyOAOUBOUMTNAMHS-FJNJALAMSA-N
XLogP4.21
TPSA107.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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Related Compounds

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
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
imino-[1-[2-methoxy-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfane
CID 171463158
CID 167996467
CID 167996467
imino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-methylsulfanylpyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane
CID 166756222
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
4-[2-(1H-indol-4-yl)-6-(1-propan-2-ylsulfonylcyclopropyl)pyrimidin-4-yl]-3-methylmorpholine
CID 75184871
(3S)-3-methyl-4-[6-(2-methylsulfonylpropan-2-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine
CID 25175884
[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
(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [H]N=S(C)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-c3c(C(C)(C)C)cnc4[nH]ccc34)n2)CC1.
What is the InChIKey of [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?
The InChIKey is OAOUBOUMTNAMHS-FJNJALAMSA-N. The full InChI is InChI=1S/C24H32N6O2S/c1-15-14-32-11-10-30(15)19-12-18(24(7-8-24)33(5,25)31)28-22(29-19)20-16-6-9-26-21(16)27-13-17(20)23(2,3)4/h6,9,12-13,15,25H,7-8,10-11,14H2,1-5H3,(H,26,27)/t15-,33?/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 468.63 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 154961462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).