5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;1-[5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)butan-1-one

C33H29Br2N13O3 — CID 159251034

IUPAC5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;1-[5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)butan-1-one
SMILESCN(C)CCCC(=O)c1[nH]c2ncnc(Nc3cnc4c(c3)C=NC4)c2c1Br.O=C(O)c1[nH]c2ncnc(Nc3cnc4c(c3)C=NC4)c2c1Br
InChIInChI=1S/C19H20BrN7O.C14H9BrN6O2/c1-27(2)5-3-4-14(28)17-16(20)15-18(23-10-24-19(15)26-17)25-12-6-11-7-21-9-13(11)22-8-12;15-10-9-12(18-5-19-13(9)21-11(10)14(22)23)20-7-1-6-2-16-4-8(6)17-3-7/h6-8,10H,3-5,9H2,1-2H3,(H2,23,24,25,26);1-3,5H,4H2,(H,22,23)(H2,18,19,20,21)
InChIKeyKVHMGANQHOCEBR-UHFFFAOYSA-N
MW815.49 g/mol
LogP5.81
Rot. Bonds10

About 5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;1-[5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)butan-1-one

5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;1-[5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)butan-1-one (PubChem CID 159251034) has the molecular formula C33H29Br2N13O3 and a molecular weight of 815.49 g/mol. Its IUPAC name is 5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;1-[5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)butan-1-one.

Molecular Properties

Compound Name5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;1-[5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)butan-1-one
PubChem CID159251034
Molecular FormulaC33H29Br2N13O3
Molecular Weight815.49 g/mol
Exact Mass813.09
IUPAC Name5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;1-[5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)butan-1-one
SMILESCN(C)CCCC(=O)c1[nH]c2ncnc(Nc3cnc4c(c3)C=NC4)c2c1Br.O=C(O)c1[nH]c2ncnc(Nc3cnc4c(c3)C=NC4)c2c1Br
InChIInChI=1S/C19H20BrN7O.C14H9BrN6O2/c1-27(2)5-3-4-14(28)17-16(20)15-18(23-10-24-19(15)26-17)25-12-6-11-7-21-9-13(11)22-8-12;15-10-9-12(18-5-19-13(9)21-11(10)14(22)23)20-7-1-6-2-16-4-8(6)17-3-7/h6-8,10H,3-5,9H2,1-2H3,(H2,23,24,25,26);1-3,5H,4H2,(H,22,23)(H2,18,19,20,21)
InChIKeyKVHMGANQHOCEBR-UHFFFAOYSA-N
XLogP5.81
TPSA215.31 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.49
LogP ≤ 55.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;1-[5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)butan-1-one with MolForge

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Related Compounds

2-(4-fluorophenyl)-3-[methyl(pyridin-3-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid
CID 70660727
2-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 161146945
7-[2-[4-(5-Fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
CID 165175801
2-[[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 177734392
7-Cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 58015784
N-methylmethanamine;2-[[5-(1-oxo-2,9-diazaspiro[5.5]undecan-2-yl)-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 67376441
4-hexyl-2-[[5-(1-oxo-4,6,7,8,9,9a-hexahydro-3H-pyrido[1,2-a]pyrazin-2-yl)-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine
CID 67379399
2-[[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine
CID 67380153
4-[[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)anilino]methyl]-1-methylpyrrole-2-carboxylic acid
CID 69376628
3-[methyl(propan-2-yl)amino]-2-pyridin-3-yl-5H-pyrrolo[2,3-b]pyrazine-6-carboxylic acid
CID 70660800
5-Bromo-4-(1H-pyrazolo[3,4-c]pyridin-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 87056535
7-Cyclopentyl-2-[[5-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 90122387

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;1-[5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)butan-1-one?
The IUPAC name of 5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;1-[5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)butan-1-one (CID 159251034) is 5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;1-[5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)butan-1-one.
What is the SMILES notation for 5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;1-[5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)butan-1-one?
The canonical SMILES for 5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;1-[5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)butan-1-one is CN(C)CCCC(=O)c1[nH]c2ncnc(Nc3cnc4c(c3)C=NC4)c2c1Br.O=C(O)c1[nH]c2ncnc(Nc3cnc4c(c3)C=NC4)c2c1Br.
What is the InChIKey of 5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;1-[5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)butan-1-one?
The InChIKey is KVHMGANQHOCEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN7O.C14H9BrN6O2/c1-27(2)5-3-4-14(28)17-16(20)15-18(23-10-24-19(15)26-17)25-12-6-11-7-21-9-13(11)22-8-12;15-10-9-12(18-5-19-13(9)21-11(10)14(22)23)20-7-1-6-2-16-4-8(6)17-3-7/h6-8,10H,3-5,9H2,1-2H3,(H2,23,24,25,26);1-3,5H,4H2,(H,22,23)(H2,18,19,20,21).
What are the key properties of 5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;1-[5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)butan-1-one?
5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;1-[5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)butan-1-one has a molecular weight of 815.49 g/mol, XLogP of 5.81, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;1-[5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-4-(dimethylamino)butan-1-one is sourced from PubChem (CID 159251034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).