ethyl 5-[4-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)triazol-2-yl]pentanoate

C16H20N6O2 — CID 142744321

IUPACethyl 5-[4-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)triazol-2-yl]pentanoate
SMILESCCOC(=O)CCCCn1nc(C)c(-c2ncnc3[nH]ccc23)n1
InChIInChI=1S/C16H20N6O2/c1-3-24-13(23)6-4-5-9-22-20-11(2)14(21-22)15-12-7-8-17-16(12)19-10-18-15/h7-8,10H,3-6,9H2,1-2H3,(H,17,18,19)
InChIKeyNFNXASNVZXHPQP-UHFFFAOYSA-N
MW328.38 g/mol
LogP2.26
Rot. Bonds7

About ethyl 5-[4-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)triazol-2-yl]pentanoate

ethyl 5-[4-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)triazol-2-yl]pentanoate (PubChem CID 142744321) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is ethyl 5-[4-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)triazol-2-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[4-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)triazol-2-yl]pentanoate
PubChem CID142744321
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC Nameethyl 5-[4-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)triazol-2-yl]pentanoate
SMILESCCOC(=O)CCCCn1nc(C)c(-c2ncnc3[nH]ccc23)n1
InChIInChI=1S/C16H20N6O2/c1-3-24-13(23)6-4-5-9-22-20-11(2)14(21-22)15-12-7-8-17-16(12)19-10-18-15/h7-8,10H,3-6,9H2,1-2H3,(H,17,18,19)
InChIKeyNFNXASNVZXHPQP-UHFFFAOYSA-N
XLogP2.26
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylsulfanyl)butanoate
CID 139992078
ethyl 5-(4-formylphenoxy)pentanoate
CID 91655164
ethyl 3-(benzotriazol-2-yl)propanoate
CID 3783568
diethyl hexanedioate
CID 160747628
ethyl 4-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]butanoate
CID 22103428
ethyl 5-(1H-imidazol-2-yl)pentanoate
CID 173264973
4-[3-methyl-5-(4-methylphenyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 142744346
4-[1-(cyclopropylmethyl)-5-methyltriazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 142744353
2-methoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzamide
CID 167773837
diethyl icosanedioate
CID 5058538
5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)furan-2-carboxamide
CID 68920726
ethyl 6-(1H-imidazol-2-ylsulfanyl)hexanoate
CID 103705443

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)triazol-2-yl]pentanoate?
The IUPAC name of ethyl 5-[4-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)triazol-2-yl]pentanoate (CID 142744321) is ethyl 5-[4-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)triazol-2-yl]pentanoate.
What is the SMILES notation for ethyl 5-[4-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)triazol-2-yl]pentanoate?
The canonical SMILES for ethyl 5-[4-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)triazol-2-yl]pentanoate is CCOC(=O)CCCCn1nc(C)c(-c2ncnc3[nH]ccc23)n1.
What is the InChIKey of ethyl 5-[4-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)triazol-2-yl]pentanoate?
The InChIKey is NFNXASNVZXHPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2/c1-3-24-13(23)6-4-5-9-22-20-11(2)14(21-22)15-12-7-8-17-16(12)19-10-18-15/h7-8,10H,3-6,9H2,1-2H3,(H,17,18,19).
What are the key properties of ethyl 5-[4-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)triazol-2-yl]pentanoate?
ethyl 5-[4-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)triazol-2-yl]pentanoate has a molecular weight of 328.38 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)triazol-2-yl]pentanoate is sourced from PubChem (CID 142744321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).