(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

C18H21N5O2S — CID 162089733

IUPAC(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
SMILESCc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)CC[C@H](C)O)c2s1
InChIInChI=1S/C18H21N5O2S/c1-10(24)6-7-14(25)15-16-17(21-12(3)26-16)23-18(22-15)20-11(2)13-5-4-8-19-9-13/h4-5,8-11,24H,6-7H2,1-3H3,(H,20,22,23)/t10-,11-/m0/s1
InChIKeyWSCGOHCLQUJYLA-QWRGUYRKSA-N
MW371.47 g/mol
LogP3.31
Rot. Bonds7

About (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

(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 (PubChem CID 162089733) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162089733
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name(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
SMILESCc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)CC[C@H](C)O)c2s1
InChIInChI=1S/C18H21N5O2S/c1-10(24)6-7-14(25)15-16-17(21-12(3)26-16)23-18(22-15)20-11(2)13-5-4-8-19-9-13/h4-5,8-11,24H,6-7H2,1-3H3,(H,20,22,23)/t10-,11-/m0/s1
InChIKeyWSCGOHCLQUJYLA-QWRGUYRKSA-N
XLogP3.31
TPSA100.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(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
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-[[(1R)-2-methoxy-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]pentan-1-one
CID 163695403
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
ethyl 5-methyl-2-(1-pyridin-3-ylethylamino)-1,3-thiazole-4-carboxylate
CID 116526509
5-methyl-2-(1-pyridin-3-ylethylamino)-1,3-thiazole-4-carboxylic acid
CID 115423528
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
azetidin-1-yl-[6-methyl-2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]methanone;ethane
CID 142540212
[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
1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]-N,N-dimethylazetidine-3-carboxamide
CID 158764738
N-[1-[5-[1-(3-fluorophenyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-N-methylacetamide
CID 157461109
[2-[[(1S)-1-pyridin-3-ylethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 25230181

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)CC[C@H](C)O)c2s1.
What is the InChIKey of (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?
The InChIKey is WSCGOHCLQUJYLA-QWRGUYRKSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-10(24)6-7-14(25)15-16-17(21-12(3)26-16)23-18(22-15)20-11(2)13-5-4-8-19-9-13/h4-5,8-11,24H,6-7H2,1-3H3,(H,20,22,23)/t10-,11-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 371.47 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162089733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).