[(3S)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone

C18H20N6O2S — CID 146418401

IUPAC[(3S)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone
SMILESCc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CC[C@H](O)C3)c2s1
InChIInChI=1S/C18H20N6O2S/c1-10(12-4-3-6-19-8-12)20-18-22-14(15-16(23-18)21-11(2)27-15)17(26)24-7-5-13(25)9-24/h3-4,6,8,10,13,25H,5,7,9H2,1-2H3,(H,20,22,23)/t10-,13-/m0/s1
InChIKeyQDVWULJVYVWIJM-GWCFXTLKSA-N
MW384.47 g/mol
LogP2.17
Rot. Bonds4

About [(3S)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone

[(3S)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone (PubChem CID 146418401) has the molecular formula C18H20N6O2S and a molecular weight of 384.47 g/mol. Its IUPAC name is [(3S)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone
PubChem CID146418401
Molecular FormulaC18H20N6O2S
Molecular Weight384.47 g/mol
Exact Mass384.14
IUPAC Name[(3S)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone
SMILESCc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CC[C@H](O)C3)c2s1
InChIInChI=1S/C18H20N6O2S/c1-10(12-4-3-6-19-8-12)20-18-22-14(15-16(23-18)21-11(2)27-15)17(26)24-7-5-13(25)9-24/h3-4,6,8,10,13,25H,5,7,9H2,1-2H3,(H,20,22,23)/t10-,13-/m0/s1
InChIKeyQDVWULJVYVWIJM-GWCFXTLKSA-N
XLogP2.17
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(3R)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-(1-pyridin-2-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone
CID 146418498
1-cyclopentyl-3-[1-[2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]urea
CID 146418398
(4S)-4-hydroxy-1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]pentan-1-one
CID 162089733
[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 146427464
N-[(3S)-1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide
CID 146418408
(3-methylsulfonylpyrrolidin-1-yl)-[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone
CID 166978540
azetidin-1-yl-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;azetidin-1-yl-[2-methyl-5-(1-pyridin-2-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-hydroxypentan-1-one;[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-(3-hydroxypyrrolidin-1-yl)methanone;[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone;[2-methyl-5-(1-phenylethylamino)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone
CID 159336754
azetidin-1-yl-[6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone;ethane
CID 142540212
1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidine-3-carboxamide
CID 146418377
1-cyclopentyl-3-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]propan-2-one;4,4-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]pentan-2-one;[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone;[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone;bis([5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone);[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-[3-(methoxymethyl)azetidin-1-yl]methanone;[(3R)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-[[(1S)-1-phenylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;[(3S)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-[[(1S)-1-phenylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone;1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylpropan-2-one
CID 161102344
[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 25230181
ethanamine;N-ethyl-1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidine-3-carboxamide;1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidine-3-carboxylic acid
CID 160529845

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone?
The IUPAC name of [(3S)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone (CID 146418401) is [(3S)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone.
What is the SMILES notation for [(3S)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone?
The canonical SMILES for [(3S)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone is Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CC[C@H](O)C3)c2s1.
What is the InChIKey of [(3S)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone?
The InChIKey is QDVWULJVYVWIJM-GWCFXTLKSA-N. The full InChI is InChI=1S/C18H20N6O2S/c1-10(12-4-3-6-19-8-12)20-18-22-14(15-16(23-18)21-11(2)27-15)17(26)24-7-5-13(25)9-24/h3-4,6,8,10,13,25H,5,7,9H2,1-2H3,(H,20,22,23)/t10-,13-/m0/s1.
What are the key properties of [(3S)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone?
[(3S)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone has a molecular weight of 384.47 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxypyrrolidin-1-yl]-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 146418401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).