[(3S)-3-(methylamino)pyrrolidin-1-yl]-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone

C15H19N7OS — CID 176678418

IUPAC[(3S)-3-(methylamino)pyrrolidin-1-yl]-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone
SMILESCN[C@H]1CCN(C(=O)C2=CN(c3ncnc4nc[nH]c34)CCS2)C1
InChIInChI=1S/C15H19N7OS/c1-16-10-2-3-22(6-10)15(23)11-7-21(4-5-24-11)14-12-13(18-8-17-12)19-9-20-14/h7-10,16H,2-6H2,1H3,(H,17,18,19,20)/t10-/m0/s1
InChIKeyXUDFALKNXUKICH-JTQLQIEISA-N
MW345.43 g/mol
LogP0.57
Rot. Bonds3

About [(3S)-3-(methylamino)pyrrolidin-1-yl]-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone

[(3S)-3-(methylamino)pyrrolidin-1-yl]-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone (PubChem CID 176678418) has the molecular formula C15H19N7OS and a molecular weight of 345.43 g/mol. Its IUPAC name is [(3S)-3-(methylamino)pyrrolidin-1-yl]-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(methylamino)pyrrolidin-1-yl]-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone
PubChem CID176678418
Molecular FormulaC15H19N7OS
Molecular Weight345.43 g/mol
Exact Mass345.14
IUPAC Name[(3S)-3-(methylamino)pyrrolidin-1-yl]-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone
SMILESCN[C@H]1CCN(C(=O)C2=CN(c3ncnc4nc[nH]c34)CCS2)C1
InChIInChI=1S/C15H19N7OS/c1-16-10-2-3-22(6-10)15(23)11-7-21(4-5-24-11)14-12-13(18-8-17-12)19-9-20-14/h7-10,16H,2-6H2,1H3,(H,17,18,19,20)/t10-/m0/s1
InChIKeyXUDFALKNXUKICH-JTQLQIEISA-N
XLogP0.57
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone
CID 176678400
N-(2-formamidoethyl)-4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazine-6-carboxamide
CID 174180448
piperidin-1-yl-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanimine
CID 176678205
N-methyl-1-(7H-purin-6-yl)piperidin-3-amine
CID 62545839
(4-hydroxypiperidin-1-yl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone
CID 176678339
(Z)-3-imino-1-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]prop-1-en-1-amine
CID 176678556
1-[3-(7H-purin-6-ylamino)pyrrolidin-1-yl]propan-1-one
CID 133366498
tert-butyl N-[(3S)-1-(7H-purin-6-yl)pyrrolidin-3-yl]carbamate
CID 133380916
(E)-4,4-dimethyl-N-[1-(7H-purin-6-yl)piperidin-4-yl]pent-2-enamide
CID 75533505
3-ethylsulfanyl-N-[1-(7H-purin-6-yl)piperidin-4-yl]propanamide
CID 71933356
6-(4-chloropiperidin-1-yl)-7H-purine
CID 63388487
(2S,4R)-4-amino-N-methyl-1-(7H-purin-6-yl)pyrrolidine-2-carboxamide
CID 70769924

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(methylamino)pyrrolidin-1-yl]-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone?
The IUPAC name of [(3S)-3-(methylamino)pyrrolidin-1-yl]-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone (CID 176678418) is [(3S)-3-(methylamino)pyrrolidin-1-yl]-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone.
What is the SMILES notation for [(3S)-3-(methylamino)pyrrolidin-1-yl]-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone?
The canonical SMILES for [(3S)-3-(methylamino)pyrrolidin-1-yl]-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone is CN[C@H]1CCN(C(=O)C2=CN(c3ncnc4nc[nH]c34)CCS2)C1.
What is the InChIKey of [(3S)-3-(methylamino)pyrrolidin-1-yl]-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone?
The InChIKey is XUDFALKNXUKICH-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19N7OS/c1-16-10-2-3-22(6-10)15(23)11-7-21(4-5-24-11)14-12-13(18-8-17-12)19-9-20-14/h7-10,16H,2-6H2,1H3,(H,17,18,19,20)/t10-/m0/s1.
What are the key properties of [(3S)-3-(methylamino)pyrrolidin-1-yl]-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone?
[(3S)-3-(methylamino)pyrrolidin-1-yl]-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone has a molecular weight of 345.43 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(methylamino)pyrrolidin-1-yl]-[4-(7H-purin-6-yl)-2,3-dihydro-1,4-thiazin-6-yl]methanone is sourced from PubChem (CID 176678418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).