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

C35H32Br2N14O3 — CID 157313277

IUPAC5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;[5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone
SMILESCN(C)C1CCN(C(=O)c2[nH]c3ncnc(Nc4cc5c(cn4)CN=C5)c3c2Br)CC1.O=C(O)c1[nH]c2ncnc(Nc3cc4c(cn3)CN=C4)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)27-15-7-12-8-23-9-13(12)10-24-15;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/h7-8,10-11,14H,3-6,9H2,1-2H3,(H2,24,25,26,27,28);1-2,4-5H,3H2,(H,22,23)(H2,17,18,19,20,21)
InChIKeyBDHBWWNFDNAPGC-UHFFFAOYSA-N
MW856.54 g/mol
LogP5.45
Rot. Bonds7

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

5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;[5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone (PubChem CID 157313277) has the molecular formula C35H32Br2N14O3 and a molecular weight of 856.54 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;[5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;[5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone
PubChem CID157313277
Molecular FormulaC35H32Br2N14O3
Molecular Weight856.54 g/mol
Exact Mass854.11
IUPAC Name5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;[5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone
SMILESCN(C)C1CCN(C(=O)c2[nH]c3ncnc(Nc4cc5c(cn4)CN=C5)c3c2Br)CC1.O=C(O)c1[nH]c2ncnc(Nc3cc4c(cn3)CN=C4)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)27-15-7-12-8-23-9-13(12)10-24-15;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/h7-8,10-11,14H,3-6,9H2,1-2H3,(H2,24,25,26,27,28);1-2,4-5H,3H2,(H,22,23)(H2,17,18,19,20,21)
InChIKeyBDHBWWNFDNAPGC-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-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;[5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone with MolForge

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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
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
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
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
7-(1-Cyclopropylpiperidin-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 67379710
7-Cyclopentyl-2-[[5-[(4-methyl-3-oxopiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 90300988
2-[[5-[8-[(2R)-2-amino-3-methylbutanoyl]-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 118205699
4-[(6-amino-5-methanimidoyl-3-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 123494264
4-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 123617716
7-Cyclopentyl-2-[[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 140214278

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;[5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone?
The IUPAC name of 5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;[5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone (CID 157313277) is 5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;[5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone.
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;[5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone?
The canonical SMILES for 5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;[5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone is CN(C)C1CCN(C(=O)c2[nH]c3ncnc(Nc4cc5c(cn4)CN=C5)c3c2Br)CC1.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;[5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone?
The InChIKey is BDHBWWNFDNAPGC-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)27-15-7-12-8-23-9-13(12)10-24-15;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/h7-8,10-11,14H,3-6,9H2,1-2H3,(H2,24,25,26,27,28);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;[5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone?
5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;[5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-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-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;[5-bromo-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 157313277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).