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]-piperidin-1-ylmethanone

C33H27Br2N13O3 — CID 159592253

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]-piperidin-1-ylmethanone
SMILESO=C(O)c1[nH]c2ncnc(Nc3cc4c(cn3)CN=C4)c2c1Br.O=C(c1[nH]c2ncnc(Nc3cc4c(cn3)CN=C4)c2c1Br)N1CCCCC1
InChIInChI=1S/C19H18BrN7O.C14H9BrN6O2/c20-15-14-17(25-13-6-11-7-21-8-12(11)9-22-13)23-10-24-18(14)26-16(15)19(28)27-4-2-1-3-5-27;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/h6-7,9-10H,1-5,8H2,(H2,22,23,24,25,26);1-2,4-5H,3H2,(H,22,23)(H2,17,18,19,20,21)
InChIKeyMKJSMIJPASHALX-UHFFFAOYSA-N
MW813.47 g/mol
LogP5.91
Rot. Bonds6

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]-piperidin-1-ylmethanone

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]-piperidin-1-ylmethanone (PubChem CID 159592253) has the molecular formula C33H27Br2N13O3 and a molecular weight of 813.47 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]-piperidin-1-ylmethanone.

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]-piperidin-1-ylmethanone
PubChem CID159592253
Molecular FormulaC33H27Br2N13O3
Molecular Weight813.47 g/mol
Exact Mass811.07
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]-piperidin-1-ylmethanone
SMILESO=C(O)c1[nH]c2ncnc(Nc3cc4c(cn3)CN=C4)c2c1Br.O=C(c1[nH]c2ncnc(Nc3cc4c(cn3)CN=C4)c2c1Br)N1CCCCC1
InChIInChI=1S/C19H18BrN7O.C14H9BrN6O2/c20-15-14-17(25-13-6-11-7-21-8-12(11)9-22-13)23-10-24-18(14)26-16(15)19(28)27-4-2-1-3-5-27;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/h6-7,9-10H,1-5,8H2,(H2,22,23,24,25,26);1-2,4-5H,3H2,(H,22,23)(H2,17,18,19,20,21)
InChIKeyMKJSMIJPASHALX-UHFFFAOYSA-N
XLogP5.91
TPSA215.31 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.47
LogP ≤ 55.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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]-piperidin-1-ylmethanone with MolForge

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Related Compounds

2-[[5-[4-(2-fluoroethyl)piperazin-1-yl]-2-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 161146945
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
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-(1-Amino-3-azabicyclo[3.1.0]hexane-3-carbonyl)-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 118205685
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
2-[[5-[4-(2-Aminoacetyl)piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 140214290
2-[[5-[(4-Acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 140214293

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]-piperidin-1-ylmethanone?
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]-piperidin-1-ylmethanone (CID 159592253) 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]-piperidin-1-ylmethanone.
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]-piperidin-1-ylmethanone?
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]-piperidin-1-ylmethanone is O=C(O)c1[nH]c2ncnc(Nc3cc4c(cn3)CN=C4)c2c1Br.O=C(c1[nH]c2ncnc(Nc3cc4c(cn3)CN=C4)c2c1Br)N1CCCCC1.
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]-piperidin-1-ylmethanone?
The InChIKey is MKJSMIJPASHALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN7O.C14H9BrN6O2/c20-15-14-17(25-13-6-11-7-21-8-12(11)9-22-13)23-10-24-18(14)26-16(15)19(28)27-4-2-1-3-5-27;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/h6-7,9-10H,1-5,8H2,(H2,22,23,24,25,26);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]-piperidin-1-ylmethanone?
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]-piperidin-1-ylmethanone has a molecular weight of 813.47 g/mol, XLogP of 5.91, 6 rotatable bonds, 5 hydrogen bond donors, and 12 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]-piperidin-1-ylmethanone is sourced from PubChem (CID 159592253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).