(4S)-4-[(dimethylamino)methyl]-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)azepan-4-ol

C15H23N5O2 — CID 95729864

IUPAC(4S)-4-[(dimethylamino)methyl]-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)azepan-4-ol
SMILESCc1noc2ncnc(N3CCC[C@@](O)(CN(C)C)CC3)c12
InChIInChI=1S/C15H23N5O2/c1-11-12-13(16-10-17-14(12)22-18-11)20-7-4-5-15(21,6-8-20)9-19(2)3/h10,21H,4-9H2,1-3H3/t15-/m0/s1
InChIKeyLQDYUKGGEVUOGV-HNNXBMFYSA-N
MW305.38 g/mol
LogP1.21
Rot. Bonds3

About (4S)-4-[(dimethylamino)methyl]-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)azepan-4-ol

(4S)-4-[(dimethylamino)methyl]-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)azepan-4-ol (PubChem CID 95729864) has the molecular formula C15H23N5O2 and a molecular weight of 305.38 g/mol. Its IUPAC name is (4S)-4-[(dimethylamino)methyl]-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)azepan-4-ol.

Molecular Properties

Compound Name(4S)-4-[(dimethylamino)methyl]-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)azepan-4-ol
PubChem CID95729864
Molecular FormulaC15H23N5O2
Molecular Weight305.38 g/mol
Exact Mass305.19
IUPAC Name(4S)-4-[(dimethylamino)methyl]-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)azepan-4-ol
SMILESCc1noc2ncnc(N3CCC[C@@](O)(CN(C)C)CC3)c12
InChIInChI=1S/C15H23N5O2/c1-11-12-13(16-10-17-14(12)22-18-11)20-7-4-5-15(21,6-8-20)9-19(2)3/h10,21H,4-9H2,1-3H3/t15-/m0/s1
InChIKeyLQDYUKGGEVUOGV-HNNXBMFYSA-N
XLogP1.21
TPSA78.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S)-4-[(dimethylamino)methyl]-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)azepan-4-ol with MolForge

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Related Compounds

4-[(dimethylamino)methyl]-1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-ol
CID 138053338
methyl 4-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 95729017
(4R)-4-[(dimethylamino)methyl]-1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-4-ol
CID 95713917
N-methyl-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidin-3-amine
CID 63277049
(4S)-4-[(dimethylamino)methyl]-1-(3-phenyl-1,2,4-oxadiazol-5-yl)azepan-4-ol
CID 95726878
(5R)-7-(cyclobutylmethyl)-2-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one
CID 97145549
1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
CID 70740424
3-methyl-4-(4-methylsulfonylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine
CID 72898476
(3S)-3-[(dimethylamino)methyl]-1-(3,6-dimethylpyrazin-2-yl)piperidin-3-ol
CID 95866834
1-[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]ethanamine
CID 63595897
(2-fluorophenyl)-[4-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 99844647
2-[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]oxyacetic acid
CID 63903342

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(dimethylamino)methyl]-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)azepan-4-ol?
The IUPAC name of (4S)-4-[(dimethylamino)methyl]-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)azepan-4-ol (CID 95729864) is (4S)-4-[(dimethylamino)methyl]-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)azepan-4-ol.
What is the SMILES notation for (4S)-4-[(dimethylamino)methyl]-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)azepan-4-ol?
The canonical SMILES for (4S)-4-[(dimethylamino)methyl]-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)azepan-4-ol is Cc1noc2ncnc(N3CCC[C@@](O)(CN(C)C)CC3)c12.
What is the InChIKey of (4S)-4-[(dimethylamino)methyl]-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)azepan-4-ol?
The InChIKey is LQDYUKGGEVUOGV-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H23N5O2/c1-11-12-13(16-10-17-14(12)22-18-11)20-7-4-5-15(21,6-8-20)9-19(2)3/h10,21H,4-9H2,1-3H3/t15-/m0/s1.
What are the key properties of (4S)-4-[(dimethylamino)methyl]-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)azepan-4-ol?
(4S)-4-[(dimethylamino)methyl]-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)azepan-4-ol has a molecular weight of 305.38 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(dimethylamino)methyl]-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)azepan-4-ol is sourced from PubChem (CID 95729864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).