4-[(3R)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

C12H13N7 — CID 171389855

IUPAC4-[(3R)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESc1nc(N2CC[C@@H](n3cncn3)C2)c2cc[nH]c2n1
InChIInChI=1S/C12H13N7/c1-3-14-11-10(1)12(16-7-15-11)18-4-2-9(5-18)19-8-13-6-17-19/h1,3,6-9H,2,4-5H2,(H,14,15,16)/t9-/m1/s1
InChIKeyXAFNVRMYELKWLB-SECBINFHSA-N
MW255.28 g/mol
LogP1.00
Rot. Bonds2

About 4-[(3R)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

4-[(3R)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 171389855) has the molecular formula C12H13N7 and a molecular weight of 255.28 g/mol. Its IUPAC name is 4-[(3R)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(3R)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID171389855
Molecular FormulaC12H13N7
Molecular Weight255.28 g/mol
Exact Mass255.12
IUPAC Name4-[(3R)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESc1nc(N2CC[C@@H](n3cncn3)C2)c2cc[nH]c2n1
InChIInChI=1S/C12H13N7/c1-3-14-11-10(1)12(16-7-15-11)18-4-2-9(5-18)19-8-13-6-17-19/h1,3,6-9H,2,4-5H2,(H,14,15,16)/t9-/m1/s1
InChIKeyXAFNVRMYELKWLB-SECBINFHSA-N
XLogP1.00
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[(3R)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 171389855) is 4-[(3R)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(3R)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[(3R)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is c1nc(N2CC[C@@H](n3cncn3)C2)c2cc[nH]c2n1.
What is the InChIKey of 4-[(3R)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is XAFNVRMYELKWLB-SECBINFHSA-N. The full InChI is InChI=1S/C12H13N7/c1-3-14-11-10(1)12(16-7-15-11)18-4-2-9(5-18)19-8-13-6-17-19/h1,3,6-9H,2,4-5H2,(H,14,15,16)/t9-/m1/s1.
What are the key properties of 4-[(3R)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[(3R)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 255.28 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(1,2,4-triazol-1-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 171389855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).