1-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]iminothiane 1-oxide;1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-1,4-thiazinane 1-oxide

C48H57N13O6S3 — CID 157479351

IUPAC1-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]iminothiane 1-oxide;1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-1,4-thiazinane 1-oxide
SMILESC[C@@H]1COCCN1c1cc(N=S2(=O)CCNCC2)nc(-c2ccnc3[nH]ccc23)n1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(N=S5(=O)CCCCC5)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1
InChIInChI=1S/C28H32N6O4S2.C20H25N7O2S/c1-20-6-8-22(9-7-20)40(36,37)34-13-11-24-23(10-12-29-28(24)34)27-30-25(32-39(35)16-4-3-5-17-39)18-26(31-27)33-14-15-38-19-21(33)2;1-14-13-29-9-8-27(14)18-12-17(26-30(28)10-6-21-7-11-30)24-20(25-18)16-3-5-23-19-15(16)2-4-22-19/h6-13,18,21H,3-5,14-17,19H2,1-2H3;2-5,12,14,21H,6-11,13H2,1H3,(H,22,23)/t21-;14-/m11/s1
InChIKeyBVZAWMKQRNJLLZ-ZQANZQJBSA-N
MW1008.27 g/mol
LogP6.49
Rot. Bonds8

About 1-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]iminothiane 1-oxide;1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-1,4-thiazinane 1-oxide

1-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]iminothiane 1-oxide;1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-1,4-thiazinane 1-oxide (PubChem CID 157479351) has the molecular formula C48H57N13O6S3 and a molecular weight of 1008.27 g/mol. Its IUPAC name is 1-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]iminothiane 1-oxide;1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name1-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]iminothiane 1-oxide;1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-1,4-thiazinane 1-oxide
PubChem CID157479351
Molecular FormulaC48H57N13O6S3
Molecular Weight1008.27 g/mol
Exact Mass1007.37
IUPAC Name1-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]iminothiane 1-oxide;1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-1,4-thiazinane 1-oxide
SMILESC[C@@H]1COCCN1c1cc(N=S2(=O)CCNCC2)nc(-c2ccnc3[nH]ccc23)n1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(N=S5(=O)CCCCC5)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1
InChIInChI=1S/C28H32N6O4S2.C20H25N7O2S/c1-20-6-8-22(9-7-20)40(36,37)34-13-11-24-23(10-12-29-28(24)34)27-30-25(32-39(35)16-4-3-5-17-39)18-26(31-27)33-14-15-38-19-21(33)2;1-14-13-29-9-8-27(14)18-12-17(26-30(28)10-6-21-7-11-30)24-20(25-18)16-3-5-23-19-15(16)2-4-22-19/h6-13,18,21H,3-5,14-17,19H2,1-2H3;2-5,12,14,21H,6-11,13H2,1H3,(H,22,23)/t21-;14-/m11/s1
InChIKeyBVZAWMKQRNJLLZ-ZQANZQJBSA-N
XLogP6.49
TPSA228.03 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001008.27
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 1-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]iminothiane 1-oxide;1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-1,4-thiazinane 1-oxide with MolForge

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Launch Full Analysis

Related Compounds

Ceralasertib
CID 54761306
(S)-Ceralasertib
CID 54761305
4-[6-(methylsulfonylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]morpholine
CID 58137055
N-(1,1-Dioxidotetrahydro-2H-thiopyran-4-yl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-pyrimidinesulfonamide
CID 59406262
imino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-lambda6-sulfane
CID 86660217
HF3L2K2XZ4
CID 145990234
N-methyl-5-morpholin-4-ylsulfonyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine
CID 56848945
4-[6-(1-methylsulfonylcyclopropyl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
CID 145981505
(3S)-1-[[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl]methylsulfonyl]-3-(pyridin-2-ylsulfanylmethyl)pyrrolidin-3-ol
CID 58293091
US10392376, Example 1
CID 137417618
US10392376, Example 46a
CID 137422694
US11434233, Example 46b
CID 145766625

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]iminothiane 1-oxide;1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-1,4-thiazinane 1-oxide?
The IUPAC name of 1-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]iminothiane 1-oxide;1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-1,4-thiazinane 1-oxide (CID 157479351) is 1-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]iminothiane 1-oxide;1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-1,4-thiazinane 1-oxide.
What is the SMILES notation for 1-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]iminothiane 1-oxide;1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-1,4-thiazinane 1-oxide?
The canonical SMILES for 1-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]iminothiane 1-oxide;1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-1,4-thiazinane 1-oxide is C[C@@H]1COCCN1c1cc(N=S2(=O)CCNCC2)nc(-c2ccnc3[nH]ccc23)n1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(N=S5(=O)CCCCC5)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1.
What is the InChIKey of 1-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]iminothiane 1-oxide;1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-1,4-thiazinane 1-oxide?
The InChIKey is BVZAWMKQRNJLLZ-ZQANZQJBSA-N. The full InChI is InChI=1S/C28H32N6O4S2.C20H25N7O2S/c1-20-6-8-22(9-7-20)40(36,37)34-13-11-24-23(10-12-29-28(24)34)27-30-25(32-39(35)16-4-3-5-17-39)18-26(31-27)33-14-15-38-19-21(33)2;1-14-13-29-9-8-27(14)18-12-17(26-30(28)10-6-21-7-11-30)24-20(25-18)16-3-5-23-19-15(16)2-4-22-19/h6-13,18,21H,3-5,14-17,19H2,1-2H3;2-5,12,14,21H,6-11,13H2,1H3,(H,22,23)/t21-;14-/m11/s1.
What are the key properties of 1-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]iminothiane 1-oxide;1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-1,4-thiazinane 1-oxide?
1-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]iminothiane 1-oxide;1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-1,4-thiazinane 1-oxide has a molecular weight of 1008.27 g/mol, XLogP of 6.49, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]iminothiane 1-oxide;1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]imino-1,4-thiazinane 1-oxide is sourced from PubChem (CID 157479351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).