(3-ethoxy-6-methyl-2-pyridinyl)-[(1R,4S,6R)-4-[[(5-methylpyrimidin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone

C21H27N5O2 — CID 46218917

IUPAC(3-ethoxy-6-methyl-2-pyridinyl)-[(1R,4S,6R)-4-[[(5-methylpyrimidin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
SMILESCCOc1ccc(C)nc1C(=O)N1C[C@@H]2C[C@@H]2C[C@H]1CNc1ncc(C)cn1
InChIInChI=1S/C21H27N5O2/c1-4-28-18-6-5-14(3)25-19(18)20(27)26-12-16-7-15(16)8-17(26)11-24-21-22-9-13(2)10-23-21/h5-6,9-10,15-17H,4,7-8,11-12H2,1-3H3,(H,22,23,24)/t15-,16+,17+/m1/s1
InChIKeyNMZZFHDNEPNOPV-IKGGRYGDSA-N
MW381.48 g/mol
LogP2.85
Rot. Bonds6

About (3-ethoxy-6-methyl-2-pyridinyl)-[(1R,4S,6R)-4-[[(5-methylpyrimidin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone

(3-ethoxy-6-methyl-2-pyridinyl)-[(1R,4S,6R)-4-[[(5-methylpyrimidin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone (PubChem CID 46218917) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is (3-ethoxy-6-methyl-2-pyridinyl)-[(1R,4S,6R)-4-[[(5-methylpyrimidin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone.

Molecular Properties

Compound Name(3-ethoxy-6-methyl-2-pyridinyl)-[(1R,4S,6R)-4-[[(5-methylpyrimidin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
PubChem CID46218917
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name(3-ethoxy-6-methyl-2-pyridinyl)-[(1R,4S,6R)-4-[[(5-methylpyrimidin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
SMILESCCOc1ccc(C)nc1C(=O)N1C[C@@H]2C[C@@H]2C[C@H]1CNc1ncc(C)cn1
InChIInChI=1S/C21H27N5O2/c1-4-28-18-6-5-14(3)25-19(18)20(27)26-12-16-7-15(16)8-17(26)11-24-21-22-9-13(2)10-23-21/h5-6,9-10,15-17H,4,7-8,11-12H2,1-3H3,(H,22,23,24)/t15-,16+,17+/m1/s1
InChIKeyNMZZFHDNEPNOPV-IKGGRYGDSA-N
XLogP2.85
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3-ethoxy-6-methyl-2-pyridinyl)-[(1R,4S,6R)-4-[[(5-methylpyrimidin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-6-methyl-2-pyridinyl)-[(1R,4S,6R)-4-[[(5-methylpyrimidin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The IUPAC name of (3-ethoxy-6-methyl-2-pyridinyl)-[(1R,4S,6R)-4-[[(5-methylpyrimidin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone (CID 46218917) is (3-ethoxy-6-methyl-2-pyridinyl)-[(1R,4S,6R)-4-[[(5-methylpyrimidin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone.
What is the SMILES notation for (3-ethoxy-6-methyl-2-pyridinyl)-[(1R,4S,6R)-4-[[(5-methylpyrimidin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The canonical SMILES for (3-ethoxy-6-methyl-2-pyridinyl)-[(1R,4S,6R)-4-[[(5-methylpyrimidin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone is CCOc1ccc(C)nc1C(=O)N1C[C@@H]2C[C@@H]2C[C@H]1CNc1ncc(C)cn1.
What is the InChIKey of (3-ethoxy-6-methyl-2-pyridinyl)-[(1R,4S,6R)-4-[[(5-methylpyrimidin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
The InChIKey is NMZZFHDNEPNOPV-IKGGRYGDSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-4-28-18-6-5-14(3)25-19(18)20(27)26-12-16-7-15(16)8-17(26)11-24-21-22-9-13(2)10-23-21/h5-6,9-10,15-17H,4,7-8,11-12H2,1-3H3,(H,22,23,24)/t15-,16+,17+/m1/s1.
What are the key properties of (3-ethoxy-6-methyl-2-pyridinyl)-[(1R,4S,6R)-4-[[(5-methylpyrimidin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?
(3-ethoxy-6-methyl-2-pyridinyl)-[(1R,4S,6R)-4-[[(5-methylpyrimidin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone has a molecular weight of 381.48 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-6-methyl-2-pyridinyl)-[(1R,4S,6R)-4-[[(5-methylpyrimidin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone is sourced from PubChem (CID 46218917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).