ethyl 5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;bis((3R)-1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-pyridin-3-ylbutan-1-one);(1S)-1-pyridin-3-ylethanamine

C60H62ClN17O4S3 — CID 161174949

IUPACethyl 5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;bis((3R)-1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-pyridin-3-ylbutan-1-one);(1S)-1-pyridin-3-ylethanamine
SMILESCCOC(=O)c1nc(Cl)nc2nc(C)sc12.C[C@H](N)c1cccnc1.Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)C[C@@H](C)c3cccnc3)c2s1.Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)C[C@@H](C)c3cccnc3)c2s1
InChIInChI=1S/2C22H22N6OS.C9H8ClN3O2S.C7H10N2/c2*1-13(16-6-4-8-23-11-16)10-18(29)19-20-21(26-15(3)30-20)28-22(27-19)25-14(2)17-7-5-9-24-12-17;1-3-15-8(14)5-6-7(11-4(2)16-6)13-9(10)12-5;1-6(8)7-3-2-4-9-5-7/h2*4-9,11-14H,10H2,1-3H3,(H,25,27,28);3H2,1-2H3;2-6H,8H2,1H3/t2*13-,14+;;6-/m11.0/s1
InChIKeyURRHJRBECGYLFQ-HNEQIFFWSA-N
MW1216.92 g/mol
LogP12.79
Rot. Bonds17

About ethyl 5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;bis((3R)-1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-pyridin-3-ylbutan-1-one);(1S)-1-pyridin-3-ylethanamine

ethyl 5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;bis((3R)-1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-pyridin-3-ylbutan-1-one);(1S)-1-pyridin-3-ylethanamine (PubChem CID 161174949) has the molecular formula C60H62ClN17O4S3 and a molecular weight of 1216.92 g/mol. Its IUPAC name is ethyl 5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;bis((3R)-1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-pyridin-3-ylbutan-1-one);(1S)-1-pyridin-3-ylethanamine.

Molecular Properties

Compound Nameethyl 5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;bis((3R)-1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-pyridin-3-ylbutan-1-one);(1S)-1-pyridin-3-ylethanamine
PubChem CID161174949
Molecular FormulaC60H62ClN17O4S3
Molecular Weight1216.92 g/mol
Exact Mass1215.40
IUPAC Nameethyl 5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;bis((3R)-1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-pyridin-3-ylbutan-1-one);(1S)-1-pyridin-3-ylethanamine
SMILESCCOC(=O)c1nc(Cl)nc2nc(C)sc12.C[C@H](N)c1cccnc1.Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)C[C@@H](C)c3cccnc3)c2s1.Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)C[C@@H](C)c3cccnc3)c2s1
InChIInChI=1S/2C22H22N6OS.C9H8ClN3O2S.C7H10N2/c2*1-13(16-6-4-8-23-11-16)10-18(29)19-20-21(26-15(3)30-20)28-22(27-19)25-14(2)17-7-5-9-24-12-17;1-3-15-8(14)5-6-7(11-4(2)16-6)13-9(10)12-5;1-6(8)7-3-2-4-9-5-7/h2*4-9,11-14H,10H2,1-3H3,(H,25,27,28);3H2,1-2H3;2-6H,8H2,1H3/t2*13-,14+;;6-/m11.0/s1
InChIKeyURRHJRBECGYLFQ-HNEQIFFWSA-N
XLogP12.79
TPSA290.98 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001216.92
LogP ≤ 512.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Analyze ethyl 5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;bis((3R)-1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-pyridin-3-ylbutan-1-one);(1S)-1-pyridin-3-ylethanamine with MolForge

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Related Compounds

Ethyl 2-methyl-5-(1-pyridin-3-ylethylamino)-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate
CID 146427460
ethyl 2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate
CID 146427461
3,3-dimethyl-1-[1-[2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]butan-2-one;ethyl 5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;ethyl 2-methyl-5-[[(1S)-1-pyridin-2-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;(1S)-1-pyridin-2-ylethanamine
CID 157081060
ethyl 5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid
CID 157143573
4-(2-aminoethyl)phenol;5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;1-(5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-4-(4-hydroxyphenyl)butan-1-one;1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-(4-hydroxyphenyl)butan-1-one
CID 157341361
5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis(1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-methoxybutan-1-one);2-methoxyethanamine
CID 157990759
N-[4-(2-aminoethyl)phenyl]acetamide;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis(N-[4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]phenyl]acetamide)
CID 158460879
tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]piperidine-1-carboxylate;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid
CID 158566960
(2R)-1-aminopropan-2-ol;5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;(4R)-1-(5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-4-hydroxypentan-1-one;(4R)-1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-hydroxypentan-1-one;methane
CID 159318166
magnesium;carbanide;[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazol-2-yl]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone;methyl 5-methyl-2-[(3R,6R)-6-methylpiperidin-3-yl]-1,3-thiazole-4-carboxylate;methyl 5-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]-1,3-thiazole-4-carboxylate;bromide
CID 159486748
4-(2-aminoethyl)benzenesulfonamide;5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;bis(4-[4-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-oxobutyl]benzenesulfonamide)
CID 159748697
cumene;4,5-dimethyl-2-propan-2-yl-1,3-thiazole;2-ethoxy-4-propan-2-ylpyrimidine;N-ethyl-6-propan-2-ylpyridin-2-amine;1-fluoro-3-propan-2-ylbenzene;2-(2-methoxyethoxy)-4-propan-2-ylpyrimidine;2-methoxy-4-propan-2-ylpyrimidine;3-methyl-5-propan-2-ylpyridine;4-propan-2-yl-2-propan-2-yloxypyrimidine;5-(2-propan-2-yl-4-pyridinyl)-1,3-oxazole;5-(6-propan-2-yl-2-pyridinyl)-1,3-oxazole
CID 159979410

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;bis((3R)-1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-pyridin-3-ylbutan-1-one);(1S)-1-pyridin-3-ylethanamine?
The IUPAC name of ethyl 5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;bis((3R)-1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-pyridin-3-ylbutan-1-one);(1S)-1-pyridin-3-ylethanamine (CID 161174949) is ethyl 5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;bis((3R)-1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-pyridin-3-ylbutan-1-one);(1S)-1-pyridin-3-ylethanamine.
What is the SMILES notation for ethyl 5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;bis((3R)-1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-pyridin-3-ylbutan-1-one);(1S)-1-pyridin-3-ylethanamine?
The canonical SMILES for ethyl 5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;bis((3R)-1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-pyridin-3-ylbutan-1-one);(1S)-1-pyridin-3-ylethanamine is CCOC(=O)c1nc(Cl)nc2nc(C)sc12.C[C@H](N)c1cccnc1.Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)C[C@@H](C)c3cccnc3)c2s1.Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)C[C@@H](C)c3cccnc3)c2s1.
What is the InChIKey of ethyl 5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;bis((3R)-1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-pyridin-3-ylbutan-1-one);(1S)-1-pyridin-3-ylethanamine?
The InChIKey is URRHJRBECGYLFQ-HNEQIFFWSA-N. The full InChI is InChI=1S/2C22H22N6OS.C9H8ClN3O2S.C7H10N2/c2*1-13(16-6-4-8-23-11-16)10-18(29)19-20-21(26-15(3)30-20)28-22(27-19)25-14(2)17-7-5-9-24-12-17;1-3-15-8(14)5-6-7(11-4(2)16-6)13-9(10)12-5;1-6(8)7-3-2-4-9-5-7/h2*4-9,11-14H,10H2,1-3H3,(H,25,27,28);3H2,1-2H3;2-6H,8H2,1H3/t2*13-,14+;;6-/m11.0/s1.
What are the key properties of ethyl 5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;bis((3R)-1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-pyridin-3-ylbutan-1-one);(1S)-1-pyridin-3-ylethanamine?
ethyl 5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;bis((3R)-1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-pyridin-3-ylbutan-1-one);(1S)-1-pyridin-3-ylethanamine has a molecular weight of 1216.92 g/mol, XLogP of 12.79, 17 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylate;bis((3R)-1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-pyridin-3-ylbutan-1-one);(1S)-1-pyridin-3-ylethanamine is sourced from PubChem (CID 161174949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).