(4R)-4-(6-chloro-3-pyridinyl)-5-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine

C18H19ClN6S — CID 95868264

IUPAC(4R)-4-(6-chloro-3-pyridinyl)-5-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
SMILESCCSc1ncc(CN2CCc3[nH]cnc3[C@H]2c2ccc(Cl)nc2)cn1
InChIInChI=1S/C18H19ClN6S/c1-2-26-18-21-7-12(8-22-18)10-25-6-5-14-16(24-11-23-14)17(25)13-3-4-15(19)20-9-13/h3-4,7-9,11,17H,2,5-6,10H2,1H3,(H,23,24)/t17-/m1/s1
InChIKeyFYZLMBSVVQPXDI-QGZVFWFLSA-N
MW386.91 g/mol
LogP3.51
Rot. Bonds5

About (4R)-4-(6-chloro-3-pyridinyl)-5-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine

(4R)-4-(6-chloro-3-pyridinyl)-5-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine (PubChem CID 95868264) has the molecular formula C18H19ClN6S and a molecular weight of 386.91 g/mol. Its IUPAC name is (4R)-4-(6-chloro-3-pyridinyl)-5-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine.

Molecular Properties

Compound Name(4R)-4-(6-chloro-3-pyridinyl)-5-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
PubChem CID95868264
Molecular FormulaC18H19ClN6S
Molecular Weight386.91 g/mol
Exact Mass386.11
IUPAC Name(4R)-4-(6-chloro-3-pyridinyl)-5-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
SMILESCCSc1ncc(CN2CCc3[nH]cnc3[C@H]2c2ccc(Cl)nc2)cn1
InChIInChI=1S/C18H19ClN6S/c1-2-26-18-21-7-12(8-22-18)10-25-6-5-14-16(24-11-23-14)17(25)13-3-4-15(19)20-9-13/h3-4,7-9,11,17H,2,5-6,10H2,1H3,(H,23,24)/t17-/m1/s1
InChIKeyFYZLMBSVVQPXDI-QGZVFWFLSA-N
XLogP3.51
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.91
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(6-chloro-3-pyridinyl)-5-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine?
The IUPAC name of (4R)-4-(6-chloro-3-pyridinyl)-5-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine (CID 95868264) is (4R)-4-(6-chloro-3-pyridinyl)-5-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine.
What is the SMILES notation for (4R)-4-(6-chloro-3-pyridinyl)-5-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine?
The canonical SMILES for (4R)-4-(6-chloro-3-pyridinyl)-5-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine is CCSc1ncc(CN2CCc3[nH]cnc3[C@H]2c2ccc(Cl)nc2)cn1.
What is the InChIKey of (4R)-4-(6-chloro-3-pyridinyl)-5-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine?
The InChIKey is FYZLMBSVVQPXDI-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H19ClN6S/c1-2-26-18-21-7-12(8-22-18)10-25-6-5-14-16(24-11-23-14)17(25)13-3-4-15(19)20-9-13/h3-4,7-9,11,17H,2,5-6,10H2,1H3,(H,23,24)/t17-/m1/s1.
What are the key properties of (4R)-4-(6-chloro-3-pyridinyl)-5-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine?
(4R)-4-(6-chloro-3-pyridinyl)-5-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine has a molecular weight of 386.91 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(6-chloro-3-pyridinyl)-5-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine is sourced from PubChem (CID 95868264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).