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

C49H58N12O6S3 — CID 158932476

IUPAC[2-[2-cyclopropyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
SMILESC[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2ccnc3[nH]c(C4CC4)cc23)n1.Cc1ccc(S(=O)(=O)n2c(C3CC3)cc3c(-c4nc(N=S(C)(C)=O)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1
InChIInChI=1S/C28H32N6O4S2.C21H26N6O2S/c1-18-5-9-21(10-6-18)40(36,37)34-24(20-7-8-20)15-23-22(11-12-29-28(23)34)27-30-25(32-39(3,4)35)16-26(31-27)33-13-14-38-17-19(33)2;1-13-12-29-9-8-27(13)19-11-18(26-30(2,3)28)24-21(25-19)15-6-7-22-20-16(15)10-17(23-20)14-4-5-14/h5-6,9-12,15-16,19-20H,7-8,13-14,17H2,1-4H3;6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3,(H,22,23)/t19-;13-/m11/s1
InChIKeyJJFWHUTYQVBRTD-IFAHCUKMSA-N
MW1007.28 g/mol
LogP7.98
Rot. Bonds10

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

[2-[2-cyclopropyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane (PubChem CID 158932476) has the molecular formula C49H58N12O6S3 and a molecular weight of 1007.28 g/mol. Its IUPAC name is [2-[2-cyclopropyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[2-[2-cyclopropyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
PubChem CID158932476
Molecular FormulaC49H58N12O6S3
Molecular Weight1007.28 g/mol
Exact Mass1006.38
IUPAC Name[2-[2-cyclopropyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
SMILESC[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2ccnc3[nH]c(C4CC4)cc23)n1.Cc1ccc(S(=O)(=O)n2c(C3CC3)cc3c(-c4nc(N=S(C)(C)=O)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1
InChIInChI=1S/C28H32N6O4S2.C21H26N6O2S/c1-18-5-9-21(10-6-18)40(36,37)34-24(20-7-8-20)15-23-22(11-12-29-28(23)34)27-30-25(32-39(3,4)35)16-26(31-27)33-13-14-38-17-19(33)2;1-13-12-29-9-8-27(13)19-11-18(26-30(2,3)28)24-21(25-19)15-6-7-22-20-16(15)10-17(23-20)14-4-5-14/h5-6,9-12,15-16,19-20H,7-8,13-14,17H2,1-4H3;6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3,(H,22,23)/t19-;13-/m11/s1
InChIKeyJJFWHUTYQVBRTD-IFAHCUKMSA-N
XLogP7.98
TPSA216.00 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.28
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

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

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Launch Full Analysis

Related Compounds

HF3L2K2XZ4
CID 145990234
(3R)-4-[6-cyclopropylsulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine
CID 168273702
(3R)-4-[6-cyclopropylsulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine
CID 168295311
US10392376, Example 27
CID 137417652
US10392376, Example 11
CID 137417684
US10800774, Example 2
CID 137498291
US10800774, Example 10
CID 137498304
US10800774, Example 11
CID 137498333
US10800774, Example 4
CID 137498350
US10800774, Example 23
CID 137498420
US10800774, Example 26
CID 137512095
US10894052, Example 16
CID 139493216

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyclopropyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane?
The IUPAC name of [2-[2-cyclopropyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane (CID 158932476) is [2-[2-cyclopropyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane.
What is the SMILES notation for [2-[2-cyclopropyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane?
The canonical SMILES for [2-[2-cyclopropyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane is C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2ccnc3[nH]c(C4CC4)cc23)n1.Cc1ccc(S(=O)(=O)n2c(C3CC3)cc3c(-c4nc(N=S(C)(C)=O)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1.
What is the InChIKey of [2-[2-cyclopropyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane?
The InChIKey is JJFWHUTYQVBRTD-IFAHCUKMSA-N. The full InChI is InChI=1S/C28H32N6O4S2.C21H26N6O2S/c1-18-5-9-21(10-6-18)40(36,37)34-24(20-7-8-20)15-23-22(11-12-29-28(23)34)27-30-25(32-39(3,4)35)16-26(31-27)33-13-14-38-17-19(33)2;1-13-12-29-9-8-27(13)19-11-18(26-30(2,3)28)24-21(25-19)15-6-7-22-20-16(15)10-17(23-20)14-4-5-14/h5-6,9-12,15-16,19-20H,7-8,13-14,17H2,1-4H3;6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3,(H,22,23)/t19-;13-/m11/s1.
What are the key properties of [2-[2-cyclopropyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane?
[2-[2-cyclopropyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane has a molecular weight of 1007.28 g/mol, XLogP of 7.98, 10 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyclopropyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane is sourced from PubChem (CID 158932476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).