4-bromo-1H-pyrrolo[2,3-b]pyridine;methane;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

C44H61BrN12O4S2 — CID 157089661

IUPAC4-bromo-1H-pyrrolo[2,3-b]pyridine;methane;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESBrc1ccnc2[nH]ccc12.C.C.C[C@@H]1Cc2ncnc(C3CCN(S(C)(=O)=O)CC3)c2CN1.C[C@@H]1Cc2ncnc(C3CCN(S(C)(=O)=O)CC3)c2CN1c1ccnc2[nH]ccc12
InChIInChI=1S/C21H26N6O2S.C14H22N4O2S.C7H5BrN2.2CH4/c1-14-11-18-17(12-27(14)19-4-8-23-21-16(19)3-7-22-21)20(25-13-24-18)15-5-9-26(10-6-15)30(2,28)29;1-10-7-13-12(8-15-10)14(17-9-16-13)11-3-5-18(6-4-11)21(2,19)20;8-6-2-4-10-7-5(6)1-3-9-7;;/h3-4,7-8,13-15H,5-6,9-12H2,1-2H3,(H,22,23);9-11,15H,3-8H2,1-2H3;1-4H,(H,9,10);2*1H4/t14-;10-;;;/m11.../s1
InChIKeyAENANLKBVUGCMT-CQGBAILWSA-N
MW966.09 g/mol
LogP6.69
Rot. Bonds5

About 4-bromo-1H-pyrrolo[2,3-b]pyridine;methane;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

4-bromo-1H-pyrrolo[2,3-b]pyridine;methane;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (PubChem CID 157089661) has the molecular formula C44H61BrN12O4S2 and a molecular weight of 966.09 g/mol. Its IUPAC name is 4-bromo-1H-pyrrolo[2,3-b]pyridine;methane;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-bromo-1H-pyrrolo[2,3-b]pyridine;methane;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
PubChem CID157089661
Molecular FormulaC44H61BrN12O4S2
Molecular Weight966.09 g/mol
Exact Mass964.36
IUPAC Name4-bromo-1H-pyrrolo[2,3-b]pyridine;methane;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESBrc1ccnc2[nH]ccc12.C.C.C[C@@H]1Cc2ncnc(C3CCN(S(C)(=O)=O)CC3)c2CN1.C[C@@H]1Cc2ncnc(C3CCN(S(C)(=O)=O)CC3)c2CN1c1ccnc2[nH]ccc12
InChIInChI=1S/C21H26N6O2S.C14H22N4O2S.C7H5BrN2.2CH4/c1-14-11-18-17(12-27(14)19-4-8-23-21-16(19)3-7-22-21)20(25-13-24-18)15-5-9-26(10-6-15)30(2,28)29;1-10-7-13-12(8-15-10)14(17-9-16-13)11-3-5-18(6-4-11)21(2,19)20;8-6-2-4-10-7-5(6)1-3-9-7;;/h3-4,7-8,13-15H,5-6,9-12H2,1-2H3,(H,22,23);9-11,15H,3-8H2,1-2H3;1-4H,(H,9,10);2*1H4/t14-;10-;;;/m11.../s1
InChIKeyAENANLKBVUGCMT-CQGBAILWSA-N
XLogP6.69
TPSA198.95 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.09
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 4-bromo-1H-pyrrolo[2,3-b]pyridine;methane;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine with MolForge

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Related Compounds

N-methyl-N-[4-[[3-(pyridin-2-ylmethyl)piperidin-1-yl]sulfonylmethyl]cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58293223
US10421765, Example 52b
CID 137366433
US10421765, Example 92
CID 137366348
US10745420, Example 53b
CID 137366410
US10421765, Example 53b
CID 137366524
US10851116, Example 14
CID 135240827
US10421765, Example 6
CID 137366253
US10421765, Example 11a
CID 137366256
US10421765, Example 8
CID 137366292
US10745420, Example 74
CID 137366302
US10421765, Example 4
CID 137366309
US10421765, Example 60
CID 137366314

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1H-pyrrolo[2,3-b]pyridine;methane;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The IUPAC name of 4-bromo-1H-pyrrolo[2,3-b]pyridine;methane;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (CID 157089661) is 4-bromo-1H-pyrrolo[2,3-b]pyridine;methane;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4-bromo-1H-pyrrolo[2,3-b]pyridine;methane;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The canonical SMILES for 4-bromo-1H-pyrrolo[2,3-b]pyridine;methane;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is Brc1ccnc2[nH]ccc12.C.C.C[C@@H]1Cc2ncnc(C3CCN(S(C)(=O)=O)CC3)c2CN1.C[C@@H]1Cc2ncnc(C3CCN(S(C)(=O)=O)CC3)c2CN1c1ccnc2[nH]ccc12.
What is the InChIKey of 4-bromo-1H-pyrrolo[2,3-b]pyridine;methane;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The InChIKey is AENANLKBVUGCMT-CQGBAILWSA-N. The full InChI is InChI=1S/C21H26N6O2S.C14H22N4O2S.C7H5BrN2.2CH4/c1-14-11-18-17(12-27(14)19-4-8-23-21-16(19)3-7-22-21)20(25-13-24-18)15-5-9-26(10-6-15)30(2,28)29;1-10-7-13-12(8-15-10)14(17-9-16-13)11-3-5-18(6-4-11)21(2,19)20;8-6-2-4-10-7-5(6)1-3-9-7;;/h3-4,7-8,13-15H,5-6,9-12H2,1-2H3,(H,22,23);9-11,15H,3-8H2,1-2H3;1-4H,(H,9,10);2*1H4/t14-;10-;;;/m11.../s1.
What are the key properties of 4-bromo-1H-pyrrolo[2,3-b]pyridine;methane;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
4-bromo-1H-pyrrolo[2,3-b]pyridine;methane;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine has a molecular weight of 966.09 g/mol, XLogP of 6.69, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1H-pyrrolo[2,3-b]pyridine;methane;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 157089661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).