4-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

C16H21N7 — CID 95345040

IUPAC4-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1nc(C)n(C[C@@H]2CCCN(c3ncnc4[nH]ccc34)C2)n1
InChIInChI=1S/C16H21N7/c1-11-20-12(2)23(21-11)9-13-4-3-7-22(8-13)16-14-5-6-17-15(14)18-10-19-16/h5-6,10,13H,3-4,7-9H2,1-2H3,(H,17,18,19)/t13-/m1/s1
InChIKeyMFFQGZFMLTYYNY-CYBMUJFWSA-N
MW311.39 g/mol
LogP2.08
Rot. Bonds3

About 4-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

4-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 95345040) has the molecular formula C16H21N7 and a molecular weight of 311.39 g/mol. Its IUPAC name is 4-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID95345040
Molecular FormulaC16H21N7
Molecular Weight311.39 g/mol
Exact Mass311.19
IUPAC Name4-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1nc(C)n(C[C@@H]2CCCN(c3ncnc4[nH]ccc34)C2)n1
InChIInChI=1S/C16H21N7/c1-11-20-12(2)23(21-11)9-13-4-3-7-22(8-13)16-14-5-6-17-15(14)18-10-19-16/h5-6,10,13H,3-4,7-9H2,1-2H3,(H,17,18,19)/t13-/m1/s1
InChIKeyMFFQGZFMLTYYNY-CYBMUJFWSA-N
XLogP2.08
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 95345040) is 4-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is Cc1nc(C)n(C[C@@H]2CCCN(c3ncnc4[nH]ccc34)C2)n1.
What is the InChIKey of 4-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is MFFQGZFMLTYYNY-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21N7/c1-11-20-12(2)23(21-11)9-13-4-3-7-22(8-13)16-14-5-6-17-15(14)18-10-19-16/h5-6,10,13H,3-4,7-9H2,1-2H3,(H,17,18,19)/t13-/m1/s1.
What are the key properties of 4-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 311.39 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 95345040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).