4-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;ethane

C15H16BrN7O2 — CID 144771444

IUPAC4-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;ethane
SMILESCC.[H]/N=C/c1cc(Nc2ncnc3[nH]c(C(=O)O)c(Br)c23)ncc1N
InChIInChI=1S/C13H10BrN7O2.C2H6/c14-9-8-11(18-4-19-12(8)21-10(9)13(22)23)20-7-1-5(2-15)6(16)3-17-7;1-2/h1-4,15H,16H2,(H,22,23)(H2,17,18,19,20,21);1-2H3/b15-2+;
InChIKeyCRTFJJVMUOJPBK-NWCWVZGVSA-N
MW406.24 g/mol
LogP3.16
Rot. Bonds4

About 4-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;ethane

4-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;ethane (PubChem CID 144771444) has the molecular formula C15H16BrN7O2 and a molecular weight of 406.24 g/mol. Its IUPAC name is 4-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;ethane.

Molecular Properties

Compound Name4-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;ethane
PubChem CID144771444
Molecular FormulaC15H16BrN7O2
Molecular Weight406.24 g/mol
Exact Mass405.05
IUPAC Name4-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;ethane
SMILESCC.[H]/N=C/c1cc(Nc2ncnc3[nH]c(C(=O)O)c(Br)c23)ncc1N
InChIInChI=1S/C13H10BrN7O2.C2H6/c14-9-8-11(18-4-19-12(8)21-10(9)13(22)23)20-7-1-5(2-15)6(16)3-17-7;1-2/h1-4,15H,16H2,(H,22,23)(H2,17,18,19,20,21);1-2H3/b15-2+;
InChIKeyCRTFJJVMUOJPBK-NWCWVZGVSA-N
XLogP3.16
TPSA153.66 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.24
LogP ≤ 53.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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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
4-Methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
CID 135914622
methyl 5-[(2-bromophenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 89899386
methyl 5-(1H-pyrrolo[2,3-b]pyridin-5-ylmethylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 89899405
7H-Pyrrolo(2,3-d)pyrimidine-6-carboxylic acid
CID 45790058
9H-Pyrrolo[2,3-b:5,4-c']dipyridine-6-carboxylic acid
CID 44436486
5-Bromo-1H-pyrrolo(2,3-b)pyridine-2-carboxylic acid
CID 50990519
5-Bromo-1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid
CID 53412946
7H-pyrrolo(2,3-d)pyrimidine-4-carboxylic acid
CID 57415818
4-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 72207520
2-chloro-7H-pyrrolo(2,3-d)pyrimidine-4-carboxylic acid
CID 87272081
6-Methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carboxylic acid
CID 44436487

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;ethane?
The IUPAC name of 4-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;ethane (CID 144771444) is 4-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;ethane.
What is the SMILES notation for 4-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;ethane?
The canonical SMILES for 4-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;ethane is CC.[H]/N=C/c1cc(Nc2ncnc3[nH]c(C(=O)O)c(Br)c23)ncc1N.
What is the InChIKey of 4-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;ethane?
The InChIKey is CRTFJJVMUOJPBK-NWCWVZGVSA-N. The full InChI is InChI=1S/C13H10BrN7O2.C2H6/c14-9-8-11(18-4-19-12(8)21-10(9)13(22)23)20-7-1-5(2-15)6(16)3-17-7;1-2/h1-4,15H,16H2,(H,22,23)(H2,17,18,19,20,21);1-2H3/b15-2+;.
What are the key properties of 4-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;ethane?
4-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;ethane has a molecular weight of 406.24 g/mol, XLogP of 3.16, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-4-methanimidoyl-2-pyridinyl)amino]-5-bromo-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;ethane is sourced from PubChem (CID 144771444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).