(2S,3aR,7aS)-1-propan-2-yl-5-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine

C17H25N7 — CID 97460154

IUPAC(2S,3aR,7aS)-1-propan-2-yl-5-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
SMILESCC(C)N1[C@H](Cn2cncn2)C[C@@H]2CN(c3ncccn3)CC[C@@H]21
InChIInChI=1S/C17H25N7/c1-13(2)24-15(10-23-12-18-11-21-23)8-14-9-22(7-4-16(14)24)17-19-5-3-6-20-17/h3,5-6,11-16H,4,7-10H2,1-2H3/t14-,15+,16+/m1/s1
InChIKeySKBZLZRDFQCBON-PMPSAXMXSA-N
MW327.44 g/mol
LogP1.45
Rot. Bonds4

About (2S,3aR,7aS)-1-propan-2-yl-5-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine

(2S,3aR,7aS)-1-propan-2-yl-5-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine (PubChem CID 97460154) has the molecular formula C17H25N7 and a molecular weight of 327.44 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-propan-2-yl-5-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name(2S,3aR,7aS)-1-propan-2-yl-5-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
PubChem CID97460154
Molecular FormulaC17H25N7
Molecular Weight327.44 g/mol
Exact Mass327.22
IUPAC Name(2S,3aR,7aS)-1-propan-2-yl-5-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
SMILESCC(C)N1[C@H](Cn2cncn2)C[C@@H]2CN(c3ncccn3)CC[C@@H]21
InChIInChI=1S/C17H25N7/c1-13(2)24-15(10-23-12-18-11-21-23)8-14-9-22(7-4-16(14)24)17-19-5-3-6-20-17/h3,5-6,11-16H,4,7-10H2,1-2H3/t14-,15+,16+/m1/s1
InChIKeySKBZLZRDFQCBON-PMPSAXMXSA-N
XLogP1.45
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.44
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2S,3aR,7aS)-1-propan-2-yl-5-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-propan-2-yl-5-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The IUPAC name of (2S,3aR,7aS)-1-propan-2-yl-5-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine (CID 97460154) is (2S,3aR,7aS)-1-propan-2-yl-5-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine.
What is the SMILES notation for (2S,3aR,7aS)-1-propan-2-yl-5-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The canonical SMILES for (2S,3aR,7aS)-1-propan-2-yl-5-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine is CC(C)N1[C@H](Cn2cncn2)C[C@@H]2CN(c3ncccn3)CC[C@@H]21.
What is the InChIKey of (2S,3aR,7aS)-1-propan-2-yl-5-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The InChIKey is SKBZLZRDFQCBON-PMPSAXMXSA-N. The full InChI is InChI=1S/C17H25N7/c1-13(2)24-15(10-23-12-18-11-21-23)8-14-9-22(7-4-16(14)24)17-19-5-3-6-20-17/h3,5-6,11-16H,4,7-10H2,1-2H3/t14-,15+,16+/m1/s1.
What are the key properties of (2S,3aR,7aS)-1-propan-2-yl-5-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
(2S,3aR,7aS)-1-propan-2-yl-5-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine has a molecular weight of 327.44 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-1-propan-2-yl-5-pyrimidin-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 97460154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).