(3aR)-1-(2-cyclopropylpyrimidin-5-yl)-5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine

C15H22N4 — CID 170208337

IUPAC(3aR)-1-(2-cyclopropylpyrimidin-5-yl)-5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
SMILESCN1CCC2[C@H](CCN2c2cnc(C3CC3)nc2)C1
InChIInChI=1S/C15H22N4/c1-18-6-5-14-12(10-18)4-7-19(14)13-8-16-15(17-9-13)11-2-3-11/h8-9,11-12,14H,2-7,10H2,1H3/t12-,14?/m1/s1
InChIKeyWBTSWUNICOOVSO-PUODRLBUSA-N
MW258.37 g/mol
LogP1.88
Rot. Bonds2

About (3aR)-1-(2-cyclopropylpyrimidin-5-yl)-5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine

(3aR)-1-(2-cyclopropylpyrimidin-5-yl)-5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine (PubChem CID 170208337) has the molecular formula C15H22N4 and a molecular weight of 258.37 g/mol. Its IUPAC name is (3aR)-1-(2-cyclopropylpyrimidin-5-yl)-5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name(3aR)-1-(2-cyclopropylpyrimidin-5-yl)-5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
PubChem CID170208337
Molecular FormulaC15H22N4
Molecular Weight258.37 g/mol
Exact Mass258.18
IUPAC Name(3aR)-1-(2-cyclopropylpyrimidin-5-yl)-5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
SMILESCN1CCC2[C@H](CCN2c2cnc(C3CC3)nc2)C1
InChIInChI=1S/C15H22N4/c1-18-6-5-14-12(10-18)4-7-19(14)13-8-16-15(17-9-13)11-2-3-11/h8-9,11-12,14H,2-7,10H2,1H3/t12-,14?/m1/s1
InChIKeyWBTSWUNICOOVSO-PUODRLBUSA-N
XLogP1.88
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR)-1-(2-cyclopropylpyrimidin-5-yl)-5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The IUPAC name of (3aR)-1-(2-cyclopropylpyrimidin-5-yl)-5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine (CID 170208337) is (3aR)-1-(2-cyclopropylpyrimidin-5-yl)-5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine.
What is the SMILES notation for (3aR)-1-(2-cyclopropylpyrimidin-5-yl)-5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The canonical SMILES for (3aR)-1-(2-cyclopropylpyrimidin-5-yl)-5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine is CN1CCC2[C@H](CCN2c2cnc(C3CC3)nc2)C1.
What is the InChIKey of (3aR)-1-(2-cyclopropylpyrimidin-5-yl)-5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The InChIKey is WBTSWUNICOOVSO-PUODRLBUSA-N. The full InChI is InChI=1S/C15H22N4/c1-18-6-5-14-12(10-18)4-7-19(14)13-8-16-15(17-9-13)11-2-3-11/h8-9,11-12,14H,2-7,10H2,1H3/t12-,14?/m1/s1.
What are the key properties of (3aR)-1-(2-cyclopropylpyrimidin-5-yl)-5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
(3aR)-1-(2-cyclopropylpyrimidin-5-yl)-5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine has a molecular weight of 258.37 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-1-(2-cyclopropylpyrimidin-5-yl)-5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 170208337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).