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

C41H53BrN12O4S2 — CID 161403944

IUPAC4-bromo-1H-pyrrolo[2,3-b]pyridine;methane;4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESBrc1ccnc2[nH]ccc12.C.CS(=O)(=O)N1CCC(c2ncnc3c2CN(c2ccnc4[nH]ccc24)CC3)CC1.CS(=O)(=O)N1CCC(c2ncnc3c2CNCC3)CC1
InChIInChI=1S/C20H24N6O2S.C13H20N4O2S.C7H5BrN2.CH4/c1-29(27,28)26-10-4-14(5-11-26)19-16-12-25(9-6-17(16)23-13-24-19)18-3-8-22-20-15(18)2-7-21-20;1-20(18,19)17-6-3-10(4-7-17)13-11-8-14-5-2-12(11)15-9-16-13;8-6-2-4-10-7-5(6)1-3-9-7;/h2-3,7-8,13-14H,4-6,9-12H2,1H3,(H,21,22);9-10,14H,2-8H2,1H3;1-4H,(H,9,10);1H4
InChIKeyVUPALKDJNKEUCV-UHFFFAOYSA-N
MW921.99 g/mol
LogP5.28
Rot. Bonds5

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

4-bromo-1H-pyrrolo[2,3-b]pyridine;methane;4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (PubChem CID 161403944) has the molecular formula C41H53BrN12O4S2 and a molecular weight of 921.99 g/mol. Its IUPAC name is 4-bromo-1H-pyrrolo[2,3-b]pyridine;methane;4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;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;4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
PubChem CID161403944
Molecular FormulaC41H53BrN12O4S2
Molecular Weight921.99 g/mol
Exact Mass920.29
IUPAC Name4-bromo-1H-pyrrolo[2,3-b]pyridine;methane;4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESBrc1ccnc2[nH]ccc12.C.CS(=O)(=O)N1CCC(c2ncnc3c2CN(c2ccnc4[nH]ccc24)CC3)CC1.CS(=O)(=O)N1CCC(c2ncnc3c2CNCC3)CC1
InChIInChI=1S/C20H24N6O2S.C13H20N4O2S.C7H5BrN2.CH4/c1-29(27,28)26-10-4-14(5-11-26)19-16-12-25(9-6-17(16)23-13-24-19)18-3-8-22-20-15(18)2-7-21-20;1-20(18,19)17-6-3-10(4-7-17)13-11-8-14-5-2-12(11)15-9-16-13;8-6-2-4-10-7-5(6)1-3-9-7;/h2-3,7-8,13-14H,4-6,9-12H2,1H3,(H,21,22);9-10,14H,2-8H2,1H3;1-4H,(H,9,10);1H4
InChIKeyVUPALKDJNKEUCV-UHFFFAOYSA-N
XLogP5.28
TPSA198.95 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.99
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

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Related Compounds

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
US10745420, Example 74
CID 137366302
US10421765, Example 4
CID 137366309
US10421765, Example 60
CID 137366314
US10421765, Example 7
CID 137366350
US10421765, Example 64
CID 137366374

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1H-pyrrolo[2,3-b]pyridine;methane;4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;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;4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (CID 161403944) is 4-bromo-1H-pyrrolo[2,3-b]pyridine;methane;4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;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;4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;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;4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is Brc1ccnc2[nH]ccc12.C.CS(=O)(=O)N1CCC(c2ncnc3c2CN(c2ccnc4[nH]ccc24)CC3)CC1.CS(=O)(=O)N1CCC(c2ncnc3c2CNCC3)CC1.
What is the InChIKey of 4-bromo-1H-pyrrolo[2,3-b]pyridine;methane;4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The InChIKey is VUPALKDJNKEUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2S.C13H20N4O2S.C7H5BrN2.CH4/c1-29(27,28)26-10-4-14(5-11-26)19-16-12-25(9-6-17(16)23-13-24-19)18-3-8-22-20-15(18)2-7-21-20;1-20(18,19)17-6-3-10(4-7-17)13-11-8-14-5-2-12(11)15-9-16-13;8-6-2-4-10-7-5(6)1-3-9-7;/h2-3,7-8,13-14H,4-6,9-12H2,1H3,(H,21,22);9-10,14H,2-8H2,1H3;1-4H,(H,9,10);1H4.
What are the key properties of 4-bromo-1H-pyrrolo[2,3-b]pyridine;methane;4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
4-bromo-1H-pyrrolo[2,3-b]pyridine;methane;4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine has a molecular weight of 921.99 g/mol, XLogP of 5.28, 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;4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-(1-methylsulfonylpiperidin-4-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 161403944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).