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

C42H39BrN10O4S2 — CID 159492010

IUPAC4-bromo-1H-pyrrolo[2,3-b]pyridine;4-(4-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESBrc1ccnc2[nH]ccc12.CS(=O)(=O)c1ccc(-c2ncnc3c2CN(c2ccnc4[nH]ccc24)CC3)cc1.CS(=O)(=O)c1ccc(-c2ncnc3c2CNCC3)cc1
InChIInChI=1S/C21H19N5O2S.C14H15N3O2S.C7H5BrN2/c1-29(27,28)15-4-2-14(3-5-15)20-17-12-26(11-8-18(17)24-13-25-20)19-7-10-23-21-16(19)6-9-22-21;1-20(18,19)11-4-2-10(3-5-11)14-12-8-15-7-6-13(12)16-9-17-14;8-6-2-4-10-7-5(6)1-3-9-7/h2-7,9-10,13H,8,11-12H2,1H3,(H,22,23);2-5,9,15H,6-8H2,1H3;1-4H,(H,9,10)
InChIKeyLYHQVJCLWUPYEV-UHFFFAOYSA-N
MW891.88 g/mol
LogP6.50
Rot. Bonds5

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

4-bromo-1H-pyrrolo[2,3-b]pyridine;4-(4-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (PubChem CID 159492010) has the molecular formula C42H39BrN10O4S2 and a molecular weight of 891.88 g/mol. Its IUPAC name is 4-bromo-1H-pyrrolo[2,3-b]pyridine;4-(4-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-bromo-1H-pyrrolo[2,3-b]pyridine;4-(4-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
PubChem CID159492010
Molecular FormulaC42H39BrN10O4S2
Molecular Weight891.88 g/mol
Exact Mass890.18
IUPAC Name4-bromo-1H-pyrrolo[2,3-b]pyridine;4-(4-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESBrc1ccnc2[nH]ccc12.CS(=O)(=O)c1ccc(-c2ncnc3c2CN(c2ccnc4[nH]ccc24)CC3)cc1.CS(=O)(=O)c1ccc(-c2ncnc3c2CNCC3)cc1
InChIInChI=1S/C21H19N5O2S.C14H15N3O2S.C7H5BrN2/c1-29(27,28)15-4-2-14(3-5-15)20-17-12-26(11-8-18(17)24-13-25-20)19-7-10-23-21-16(19)6-9-22-21;1-20(18,19)11-4-2-10(3-5-11)14-12-8-15-7-6-13(12)16-9-17-14;8-6-2-4-10-7-5(6)1-3-9-7/h2-7,9-10,13H,8,11-12H2,1H3,(H,22,23);2-5,9,15H,6-8H2,1H3;1-4H,(H,9,10)
InChIKeyLYHQVJCLWUPYEV-UHFFFAOYSA-N
XLogP6.50
TPSA192.47 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.88
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1H-pyrrolo[2,3-b]pyridine;4-(4-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The IUPAC name of 4-bromo-1H-pyrrolo[2,3-b]pyridine;4-(4-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (CID 159492010) is 4-bromo-1H-pyrrolo[2,3-b]pyridine;4-(4-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4-bromo-1H-pyrrolo[2,3-b]pyridine;4-(4-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The canonical SMILES for 4-bromo-1H-pyrrolo[2,3-b]pyridine;4-(4-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is Brc1ccnc2[nH]ccc12.CS(=O)(=O)c1ccc(-c2ncnc3c2CN(c2ccnc4[nH]ccc24)CC3)cc1.CS(=O)(=O)c1ccc(-c2ncnc3c2CNCC3)cc1.
What is the InChIKey of 4-bromo-1H-pyrrolo[2,3-b]pyridine;4-(4-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The InChIKey is LYHQVJCLWUPYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S.C14H15N3O2S.C7H5BrN2/c1-29(27,28)15-4-2-14(3-5-15)20-17-12-26(11-8-18(17)24-13-25-20)19-7-10-23-21-16(19)6-9-22-21;1-20(18,19)11-4-2-10(3-5-11)14-12-8-15-7-6-13(12)16-9-17-14;8-6-2-4-10-7-5(6)1-3-9-7/h2-7,9-10,13H,8,11-12H2,1H3,(H,22,23);2-5,9,15H,6-8H2,1H3;1-4H,(H,9,10).
What are the key properties of 4-bromo-1H-pyrrolo[2,3-b]pyridine;4-(4-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
4-bromo-1H-pyrrolo[2,3-b]pyridine;4-(4-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine has a molecular weight of 891.88 g/mol, XLogP of 6.50, 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;4-(4-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 159492010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).