ethyl 5-bromo-4-[(4,5-dimethyl-2-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

C16H16BrN5O2 — CID 123511222

IUPACethyl 5-bromo-4-[(4,5-dimethyl-2-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1[nH]c2ncnc(Nc3cc(C)c(C)cn3)c2c1Br
InChIInChI=1S/C16H16BrN5O2/c1-4-24-16(23)13-12(17)11-14(19-7-20-15(11)22-13)21-10-5-8(2)9(3)6-18-10/h5-7H,4H2,1-3H3,(H2,18,19,20,21,22)
InChIKeyKHXMMHUIJDGLSX-UHFFFAOYSA-N
MW390.24 g/mol
LogP3.65
Rot. Bonds4

About ethyl 5-bromo-4-[(4,5-dimethyl-2-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

ethyl 5-bromo-4-[(4,5-dimethyl-2-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate (PubChem CID 123511222) has the molecular formula C16H16BrN5O2 and a molecular weight of 390.24 g/mol. Its IUPAC name is ethyl 5-bromo-4-[(4,5-dimethyl-2-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-4-[(4,5-dimethyl-2-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
PubChem CID123511222
Molecular FormulaC16H16BrN5O2
Molecular Weight390.24 g/mol
Exact Mass389.05
IUPAC Nameethyl 5-bromo-4-[(4,5-dimethyl-2-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1[nH]c2ncnc(Nc3cc(C)c(C)cn3)c2c1Br
InChIInChI=1S/C16H16BrN5O2/c1-4-24-16(23)13-12(17)11-14(19-7-20-15(11)22-13)21-10-5-8(2)9(3)6-18-10/h5-7H,4H2,1-3H3,(H2,18,19,20,21,22)
InChIKeyKHXMMHUIJDGLSX-UHFFFAOYSA-N
XLogP3.65
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.24
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 5-bromo-4-[(4,5-dimethyl-2-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl 5-[(2-bromobenzoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 46866422
5-{5-Methyl-2-[(pyridin-4-ylmethyl)-carbamoyl]-3H-imidazol-4-yl}-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid ethyl ester
CID 66989117
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
Ethyl 1H-pyrrolo(2,3-b)pyridine-2-carboxylate
CID 21868741
methyl 7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 72207522
methyl 1H-pyrrolo(2,3-b)pyridine-2-carboxylate
CID 17390026
Methyl 5-bromo-1H-pyrrolo(2,3-b)pyridine-2-carboxylate
CID 50989134
Ethyl 7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate
CID 66545092
methyl 2-chloro-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylate
CID 86668742
methyl 5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 137659569
methyl 5-[[2-(2-bromophenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 70866038

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-4-[(4,5-dimethyl-2-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-bromo-4-[(4,5-dimethyl-2-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate (CID 123511222) is ethyl 5-bromo-4-[(4,5-dimethyl-2-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-bromo-4-[(4,5-dimethyl-2-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-bromo-4-[(4,5-dimethyl-2-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1[nH]c2ncnc(Nc3cc(C)c(C)cn3)c2c1Br.
What is the InChIKey of ethyl 5-bromo-4-[(4,5-dimethyl-2-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is KHXMMHUIJDGLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5O2/c1-4-24-16(23)13-12(17)11-14(19-7-20-15(11)22-13)21-10-5-8(2)9(3)6-18-10/h5-7H,4H2,1-3H3,(H2,18,19,20,21,22).
What are the key properties of ethyl 5-bromo-4-[(4,5-dimethyl-2-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-bromo-4-[(4,5-dimethyl-2-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 390.24 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-4-[(4,5-dimethyl-2-pyridinyl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 123511222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).