N-[(4S)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide

C20H27N5O2 — CID 129339986

IUPACN-[(4S)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
SMILESCC(=O)N(Cc1cncnc1)[C@H]1CCCN(Cc2nc(C)ccc2O)CC1
InChIInChI=1S/C20H27N5O2/c1-15-5-6-20(27)19(23-15)13-24-8-3-4-18(7-9-24)25(16(2)26)12-17-10-21-14-22-11-17/h5-6,10-11,14,18,27H,3-4,7-9,12-13H2,1-2H3/t18-/m0/s1
InChIKeyPIQCFIKIYQIWJN-SFHVURJKSA-N
MW369.47 g/mol
LogP2.29
Rot. Bonds5

About N-[(4S)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide

N-[(4S)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide (PubChem CID 129339986) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is N-[(4S)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[(4S)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
PubChem CID129339986
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC NameN-[(4S)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
SMILESCC(=O)N(Cc1cncnc1)[C@H]1CCCN(Cc2nc(C)ccc2O)CC1
InChIInChI=1S/C20H27N5O2/c1-15-5-6-20(27)19(23-15)13-24-8-3-4-18(7-9-24)25(16(2)26)12-17-10-21-14-22-11-17/h5-6,10-11,14,18,27H,3-4,7-9,12-13H2,1-2H3/t18-/m0/s1
InChIKeyPIQCFIKIYQIWJN-SFHVURJKSA-N
XLogP2.29
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
The IUPAC name of N-[(4S)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide (CID 129339986) is N-[(4S)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide.
What is the SMILES notation for N-[(4S)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
The canonical SMILES for N-[(4S)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide is CC(=O)N(Cc1cncnc1)[C@H]1CCCN(Cc2nc(C)ccc2O)CC1.
What is the InChIKey of N-[(4S)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
The InChIKey is PIQCFIKIYQIWJN-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-15-5-6-20(27)19(23-15)13-24-8-3-4-18(7-9-24)25(16(2)26)12-17-10-21-14-22-11-17/h5-6,10-11,14,18,27H,3-4,7-9,12-13H2,1-2H3/t18-/m0/s1.
What are the key properties of N-[(4S)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
N-[(4S)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide has a molecular weight of 369.47 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide is sourced from PubChem (CID 129339986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).