(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

C41H53Cl2FN12O7S3 — CID 159318166

IUPAC(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
SMILESC.C.C[C@@H](O)CN.Cc1nc2nc(Cl)nc(C(=O)CC[C@@H](C)O)c2s1.Cc1nc2nc(Cl)nc(C(=O)O)c2s1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)CC[C@@H](C)O)c2s1
InChIInChI=1S/C18H20FN5O2S.C11H12ClN3O2S.C7H4ClN3O2S.C3H9NO.2CH4/c1-9(25)4-5-14(26)15-16-17(22-11(3)27-16)24-18(23-15)21-10(2)12-6-13(19)8-20-7-12;1-5(16)3-4-7(17)8-9-10(13-6(2)18-9)15-11(12)14-8;1-2-9-5-4(14-2)3(6(12)13)10-7(8)11-5;1-3(5)2-4;;/h6-10,25H,4-5H2,1-3H3,(H,21,23,24);5,16H,3-4H2,1-2H3;1H3,(H,12,13);3,5H,2,4H2,1H3;2*1H4/t9-,10+;5-;;3-;;/m11.1../s1
InChIKeyLDKLXDWZPWPIQA-ARVYROQKSA-N
MW1012.06 g/mol
LogP8.18
Rot. Bonds13

About (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

(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 (PubChem CID 159318166) has the molecular formula C41H53Cl2FN12O7S3 and a molecular weight of 1012.06 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159318166
Molecular FormulaC41H53Cl2FN12O7S3
Molecular Weight1012.06 g/mol
Exact Mass1010.27
IUPAC Name(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
SMILESC.C.C[C@@H](O)CN.Cc1nc2nc(Cl)nc(C(=O)CC[C@@H](C)O)c2s1.Cc1nc2nc(Cl)nc(C(=O)O)c2s1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)CC[C@@H](C)O)c2s1
InChIInChI=1S/C18H20FN5O2S.C11H12ClN3O2S.C7H4ClN3O2S.C3H9NO.2CH4/c1-9(25)4-5-14(26)15-16-17(22-11(3)27-16)24-18(23-15)21-10(2)12-6-13(19)8-20-7-12;1-5(16)3-4-7(17)8-9-10(13-6(2)18-9)15-11(12)14-8;1-2-9-5-4(14-2)3(6(12)13)10-7(8)11-5;1-3(5)2-4;;/h6-10,25H,4-5H2,1-3H3,(H,21,23,24);5,16H,3-4H2,1-2H3;1H3,(H,12,13);3,5H,2,4H2,1H3;2*1H4/t9-,10+;5-;;3-;;/m11.1../s1
InChIKeyLDKLXDWZPWPIQA-ARVYROQKSA-N
XLogP8.18
TPSA299.08 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001012.06
LogP ≤ 58.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C.C.C[C@@H](O)CN.Cc1nc2nc(Cl)nc(C(=O)CC[C@@H](C)O)c2s1.Cc1nc2nc(Cl)nc(C(=O)O)c2s1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)CC[C@@H](C)O)c2s1.
What is the InChIKey of (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?
The InChIKey is LDKLXDWZPWPIQA-ARVYROQKSA-N. The full InChI is InChI=1S/C18H20FN5O2S.C11H12ClN3O2S.C7H4ClN3O2S.C3H9NO.2CH4/c1-9(25)4-5-14(26)15-16-17(22-11(3)27-16)24-18(23-15)21-10(2)12-6-13(19)8-20-7-12;1-5(16)3-4-7(17)8-9-10(13-6(2)18-9)15-11(12)14-8;1-2-9-5-4(14-2)3(6(12)13)10-7(8)11-5;1-3(5)2-4;;/h6-10,25H,4-5H2,1-3H3,(H,21,23,24);5,16H,3-4H2,1-2H3;1H3,(H,12,13);3,5H,2,4H2,1H3;2*1H4/t9-,10+;5-;;3-;;/m11.1../s1.
What are the key properties of (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?
(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 has a molecular weight of 1012.06 g/mol, XLogP of 8.18, 13 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159318166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).