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

C34H31Br2N13O3 — CID 157107589

IUPAC5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;1-[5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(dimethylamino)pentan-1-one
SMILESCN(C)CCCCC(=O)c1[nH]c2ncnc(Nc3cc4c(cn3)CN=C4)c2c1Br.O=C(O)c1[nH]c2ncnc(Nc3cc4c(cn3)CN=C4)c2c1Br
InChIInChI=1S/C20H22BrN7O.C14H9BrN6O2/c1-28(2)6-4-3-5-14(29)18-17(21)16-19(24-11-25-20(16)27-18)26-15-7-12-8-22-9-13(12)10-23-15;15-10-9-12(18-5-19-13(9)21-11(10)14(22)23)20-8-1-6-2-16-3-7(6)4-17-8/h7-8,10-11H,3-6,9H2,1-2H3,(H2,23,24,25,26,27);1-2,4-5H,3H2,(H,22,23)(H2,17,18,19,20,21)
InChIKeyAGLYYBOKIGDWPK-UHFFFAOYSA-N
MW829.52 g/mol
LogP6.20
Rot. Bonds11

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

5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;1-[5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(dimethylamino)pentan-1-one (PubChem CID 157107589) has the molecular formula C34H31Br2N13O3 and a molecular weight of 829.52 g/mol. Its IUPAC name is 5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;1-[5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(dimethylamino)pentan-1-one.

Molecular Properties

Compound Name5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;1-[5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(dimethylamino)pentan-1-one
PubChem CID157107589
Molecular FormulaC34H31Br2N13O3
Molecular Weight829.52 g/mol
Exact Mass827.10
IUPAC Name5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;1-[5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(dimethylamino)pentan-1-one
SMILESCN(C)CCCCC(=O)c1[nH]c2ncnc(Nc3cc4c(cn3)CN=C4)c2c1Br.O=C(O)c1[nH]c2ncnc(Nc3cc4c(cn3)CN=C4)c2c1Br
InChIInChI=1S/C20H22BrN7O.C14H9BrN6O2/c1-28(2)6-4-3-5-14(29)18-17(21)16-19(24-11-25-20(16)27-18)26-15-7-12-8-22-9-13(12)10-23-15;15-10-9-12(18-5-19-13(9)21-11(10)14(22)23)20-8-1-6-2-16-3-7(6)4-17-8/h7-8,10-11H,3-6,9H2,1-2H3,(H2,23,24,25,26,27);1-2,4-5H,3H2,(H,22,23)(H2,17,18,19,20,21)
InChIKeyAGLYYBOKIGDWPK-UHFFFAOYSA-N
XLogP6.20
TPSA215.31 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.52
LogP ≤ 56.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
US20240059691, Example 1253
CID 171362893
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
7-Cyclopentyl-2-[[5-(1-propan-2-ylpiperidin-4-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 90301057
4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 123494264
ethyl 5-bromo-4-[(4,5-dimethyl-2-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 123511222
4-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 123617716
5-bromo-2-phenyl-1H-pyrrolo[2,3-b]pyridine;6-bromopyridine-2-carboxylic acid
CID 129186816
7-Cyclopentyl-2-[(5-piperidin-4-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 140214279
4-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;ethane
CID 144771444
4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;ethane
CID 144771501
2-[[5-[4-(2-methylbutyl)piperazin-1-yl]-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 157063820

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;1-[5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(dimethylamino)pentan-1-one?
The IUPAC name of 5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;1-[5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(dimethylamino)pentan-1-one (CID 157107589) is 5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;1-[5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(dimethylamino)pentan-1-one.
What is the SMILES notation for 5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;1-[5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(dimethylamino)pentan-1-one?
The canonical SMILES for 5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;1-[5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(dimethylamino)pentan-1-one is CN(C)CCCCC(=O)c1[nH]c2ncnc(Nc3cc4c(cn3)CN=C4)c2c1Br.O=C(O)c1[nH]c2ncnc(Nc3cc4c(cn3)CN=C4)c2c1Br.
What is the InChIKey of 5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;1-[5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(dimethylamino)pentan-1-one?
The InChIKey is AGLYYBOKIGDWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN7O.C14H9BrN6O2/c1-28(2)6-4-3-5-14(29)18-17(21)16-19(24-11-25-20(16)27-18)26-15-7-12-8-22-9-13(12)10-23-15;15-10-9-12(18-5-19-13(9)21-11(10)14(22)23)20-8-1-6-2-16-3-7(6)4-17-8/h7-8,10-11H,3-6,9H2,1-2H3,(H2,23,24,25,26,27);1-2,4-5H,3H2,(H,22,23)(H2,17,18,19,20,21).
What are the key properties of 5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;1-[5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(dimethylamino)pentan-1-one?
5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;1-[5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(dimethylamino)pentan-1-one has a molecular weight of 829.52 g/mol, XLogP of 6.20, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;1-[5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(dimethylamino)pentan-1-one is sourced from PubChem (CID 157107589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).