2-[(3S,7S,8aS)-7-(thieno[2,3-d]pyrimidin-4-ylamino)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide

C17H23N5O2S — CID 155500194

IUPAC2-[(3S,7S,8aS)-7-(thieno[2,3-d]pyrimidin-4-ylamino)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C[C@H]1CN2C[C@@H](Nc3ncnc4sccc34)C[C@H]2CO1
InChIInChI=1S/C17H23N5O2S/c1-21(2)15(23)6-13-8-22-7-11(5-12(22)9-24-13)20-16-14-3-4-25-17(14)19-10-18-16/h3-4,10-13H,5-9H2,1-2H3,(H,18,19,20)/t11-,12-,13-/m0/s1
InChIKeyVHWAZBBBXLELNB-AVGNSLFASA-N
MW361.47 g/mol
LogP1.42
Rot. Bonds4

About 2-[(3S,7S,8aS)-7-(thieno[2,3-d]pyrimidin-4-ylamino)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide

2-[(3S,7S,8aS)-7-(thieno[2,3-d]pyrimidin-4-ylamino)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide (PubChem CID 155500194) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[(3S,7S,8aS)-7-(thieno[2,3-d]pyrimidin-4-ylamino)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(3S,7S,8aS)-7-(thieno[2,3-d]pyrimidin-4-ylamino)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide
PubChem CID155500194
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC Name2-[(3S,7S,8aS)-7-(thieno[2,3-d]pyrimidin-4-ylamino)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C[C@H]1CN2C[C@@H](Nc3ncnc4sccc34)C[C@H]2CO1
InChIInChI=1S/C17H23N5O2S/c1-21(2)15(23)6-13-8-22-7-11(5-12(22)9-24-13)20-16-14-3-4-25-17(14)19-10-18-16/h3-4,10-13H,5-9H2,1-2H3,(H,18,19,20)/t11-,12-,13-/m0/s1
InChIKeyVHWAZBBBXLELNB-AVGNSLFASA-N
XLogP1.42
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3S,7S,8aS)-7-(thieno[2,3-d]pyrimidin-4-ylamino)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide with MolForge

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Related Compounds

N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-propan-2-yloxybenzamide
CID 155497195
N-[(3S,7R,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-pyridin-3-ylpropanamide
CID 155499779
2-[(3S,7R,8aS)-7-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide
CID 155497258
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 78986261
N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(dimethylamino)benzamide
CID 155493360
N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-fluoro-2-methylbenzamide
CID 155491870
N-cyclobutylthieno[2,3-d]pyrimidin-4-amine
CID 13038304
2-[(3S,7R,8aS)-7-[(3,4-dimethoxyphenyl)carbamoylamino]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide
CID 154819103
N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
CID 155504452
(3R)-N-[(3S,7R,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
CID 163333893
N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 155503994
N-[(3S,7R,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(tetrazol-1-yl)-1H-pyrazole-5-carboxamide
CID 155502399

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,7S,8aS)-7-(thieno[2,3-d]pyrimidin-4-ylamino)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(3S,7S,8aS)-7-(thieno[2,3-d]pyrimidin-4-ylamino)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide (CID 155500194) is 2-[(3S,7S,8aS)-7-(thieno[2,3-d]pyrimidin-4-ylamino)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(3S,7S,8aS)-7-(thieno[2,3-d]pyrimidin-4-ylamino)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(3S,7S,8aS)-7-(thieno[2,3-d]pyrimidin-4-ylamino)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide is CN(C)C(=O)C[C@H]1CN2C[C@@H](Nc3ncnc4sccc34)C[C@H]2CO1.
What is the InChIKey of 2-[(3S,7S,8aS)-7-(thieno[2,3-d]pyrimidin-4-ylamino)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide?
The InChIKey is VHWAZBBBXLELNB-AVGNSLFASA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-21(2)15(23)6-13-8-22-7-11(5-12(22)9-24-13)20-16-14-3-4-25-17(14)19-10-18-16/h3-4,10-13H,5-9H2,1-2H3,(H,18,19,20)/t11-,12-,13-/m0/s1.
What are the key properties of 2-[(3S,7S,8aS)-7-(thieno[2,3-d]pyrimidin-4-ylamino)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide?
2-[(3S,7S,8aS)-7-(thieno[2,3-d]pyrimidin-4-ylamino)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide has a molecular weight of 361.47 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,7S,8aS)-7-(thieno[2,3-d]pyrimidin-4-ylamino)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 155500194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).