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

C35H32Br2N14O3 — CID 159094768

IUPAC5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;[5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone
SMILESCN(C)C1CCN(C(=O)c2[nH]c3ncnc(Nc4cnc5c(c4)C=NC5)c3c2Br)CC1.O=C(O)c1[nH]c2ncnc(Nc3cnc4c(c3)C=NC4)c2c1Br
InChIInChI=1S/C21H23BrN8O.C14H9BrN6O2/c1-29(2)14-3-5-30(6-4-14)21(31)18-17(22)16-19(25-11-26-20(16)28-18)27-13-7-12-8-23-10-15(12)24-9-13;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/h7-9,11,14H,3-6,10H2,1-2H3,(H2,25,26,27,28);1-3,5H,4H2,(H,22,23)(H2,18,19,20,21)
InChIKeyKCNIGFGGWXBXDT-UHFFFAOYSA-N
MW856.54 g/mol
LogP5.45
Rot. Bonds7

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

5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;[5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone (PubChem CID 159094768) has the molecular formula C35H32Br2N14O3 and a molecular weight of 856.54 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;[5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;[5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone
PubChem CID159094768
Molecular FormulaC35H32Br2N14O3
Molecular Weight856.54 g/mol
Exact Mass854.11
IUPAC Name5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;[5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone
SMILESCN(C)C1CCN(C(=O)c2[nH]c3ncnc(Nc4cnc5c(c4)C=NC5)c3c2Br)CC1.O=C(O)c1[nH]c2ncnc(Nc3cnc4c(c3)C=NC4)c2c1Br
InChIInChI=1S/C21H23BrN8O.C14H9BrN6O2/c1-29(2)14-3-5-30(6-4-14)21(31)18-17(22)16-19(25-11-26-20(16)28-18)27-13-7-12-8-23-10-15(12)24-9-13;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/h7-9,11,14H,3-6,10H2,1-2H3,(H2,25,26,27,28);1-3,5H,4H2,(H,22,23)(H2,18,19,20,21)
InChIKeyKCNIGFGGWXBXDT-UHFFFAOYSA-N
XLogP5.45
TPSA218.55 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.54
LogP ≤ 55.45
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;[5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone 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-Cyclopentyl-2-[[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 70696269
2-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 161146945
7-Cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 58015784
2-[5-(4-tert-Butoxycarbonyl-piperazin-1-yl)-pyridin-2-ylamino]-7-cyclopentyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 58016032
7-Cyclohexyl-2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 67356042
2-[[5-(2,5-Diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]-7-phenylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 67356044
7-(1-Tert-butylpiperidin-4-yl)-2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 67356278
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
2-[[5-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-2-pyridinyl]amino]-4-pentyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine
CID 67376989
2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]-4-heptyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine
CID 67377383
7-cyclopentyl-2-[[5-(1-oxo-3,4,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine
CID 67379354
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

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;[5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone?
The IUPAC name of 5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;[5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone (CID 159094768) is 5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;[5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone.
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;[5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone?
The canonical SMILES for 5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;[5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone is CN(C)C1CCN(C(=O)c2[nH]c3ncnc(Nc4cnc5c(c4)C=NC5)c3c2Br)CC1.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;[5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone?
The InChIKey is KCNIGFGGWXBXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN8O.C14H9BrN6O2/c1-29(2)14-3-5-30(6-4-14)21(31)18-17(22)16-19(25-11-26-20(16)28-18)27-13-7-12-8-23-10-15(12)24-9-13;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/h7-9,11,14H,3-6,10H2,1-2H3,(H2,25,26,27,28);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;[5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone?
5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;[5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone has a molecular weight of 856.54 g/mol, XLogP of 5.45, 7 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;[5-bromo-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 159094768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).