N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-1-(7H-purin-6-yl)pyrrolidin-3-yl]methanamine

C16H21N7S — CID 100694538

IUPACN-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-1-(7H-purin-6-yl)pyrrolidin-3-yl]methanamine
SMILESCc1ncsc1CN(C)C[C@H]1CCN(c2ncnc3nc[nH]c23)C1
InChIInChI=1S/C16H21N7S/c1-11-13(24-10-21-11)7-22(2)5-12-3-4-23(6-12)16-14-15(18-8-17-14)19-9-20-16/h8-10,12H,3-7H2,1-2H3,(H,17,18,19,20)/t12-/m1/s1
InChIKeyQDQUBCKQNIPTQE-GFCCVEGCSA-N
MW343.46 g/mol
LogP2.08
Rot. Bonds5

About N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-1-(7H-purin-6-yl)pyrrolidin-3-yl]methanamine

N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-1-(7H-purin-6-yl)pyrrolidin-3-yl]methanamine (PubChem CID 100694538) has the molecular formula C16H21N7S and a molecular weight of 343.46 g/mol. Its IUPAC name is N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-1-(7H-purin-6-yl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound NameN-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-1-(7H-purin-6-yl)pyrrolidin-3-yl]methanamine
PubChem CID100694538
Molecular FormulaC16H21N7S
Molecular Weight343.46 g/mol
Exact Mass343.16
IUPAC NameN-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-1-(7H-purin-6-yl)pyrrolidin-3-yl]methanamine
SMILESCc1ncsc1CN(C)C[C@H]1CCN(c2ncnc3nc[nH]c23)C1
InChIInChI=1S/C16H21N7S/c1-11-13(24-10-21-11)7-22(2)5-12-3-4-23(6-12)16-14-15(18-8-17-14)19-9-20-16/h8-10,12H,3-7H2,1-2H3,(H,17,18,19,20)/t12-/m1/s1
InChIKeyQDQUBCKQNIPTQE-GFCCVEGCSA-N
XLogP2.08
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-N-[[1-(7H-purin-6-yl)pyrrolidin-3-yl]methyl]ethanamine
CID 146128239
[1-(7H-purin-6-yl)pyrrolidin-3-yl]methanamine
CID 62061504
1-cyclopropyl-3-[(3R)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]pyrazin-2-one
CID 129400676
N-methyl-1-[(3S)-1-(7H-purin-6-yl)piperidin-3-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 97212210
1-[(3R)-1-(5-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
CID 129400658
1-[6-[(3R)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-3-pyridinyl]ethanone
CID 100694485
1-[(3R)-1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
CID 164633249
N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3S)-pyrrolidin-3-yl]methanamine
CID 95364029
1-[(3R)-1-[(2R)-1-methoxypropan-2-yl]pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
CID 100733850
2-methyl-1-[(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]propan-1-one
CID 129400908
N-methyl-1-[(3S)-1-[(5-methyl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-yl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
CID 129403624
[(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 129400871

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-1-(7H-purin-6-yl)pyrrolidin-3-yl]methanamine?
The IUPAC name of N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-1-(7H-purin-6-yl)pyrrolidin-3-yl]methanamine (CID 100694538) is N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-1-(7H-purin-6-yl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-1-(7H-purin-6-yl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-1-(7H-purin-6-yl)pyrrolidin-3-yl]methanamine is Cc1ncsc1CN(C)C[C@H]1CCN(c2ncnc3nc[nH]c23)C1.
What is the InChIKey of N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-1-(7H-purin-6-yl)pyrrolidin-3-yl]methanamine?
The InChIKey is QDQUBCKQNIPTQE-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21N7S/c1-11-13(24-10-21-11)7-22(2)5-12-3-4-23(6-12)16-14-15(18-8-17-14)19-9-20-16/h8-10,12H,3-7H2,1-2H3,(H,17,18,19,20)/t12-/m1/s1.
What are the key properties of N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-1-(7H-purin-6-yl)pyrrolidin-3-yl]methanamine?
N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-1-(7H-purin-6-yl)pyrrolidin-3-yl]methanamine has a molecular weight of 343.46 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-[(3R)-1-(7H-purin-6-yl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 100694538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).