tert-butyl N-[(1S,2S)-1-hydroxy-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]propan-2-yl]-N-methylcarbamate

C25H34N6O4S — CID 163288639

IUPACtert-butyl N-[(1S,2S)-1-hydroxy-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]propan-2-yl]-N-methylcarbamate
SMILESCc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCN[C@@H](O)[C@H](C)N(C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C25H34N6O4S/c1-16(31(6)24(33)35-25(3,4)5)22(32)26-12-13-34-21-14-20(28-17(2)29-21)30-23-27-15-19(36-23)18-10-8-7-9-11-18/h7-11,14-16,22,26,32H,12-13H2,1-6H3,(H,27,28,29,30)/t16-,22-/m0/s1
InChIKeyQUFJJKZZOAKDNC-AOMKIAJQSA-N
MW514.65 g/mol
LogP4.19
Rot. Bonds10

About tert-butyl N-[(1S,2S)-1-hydroxy-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]propan-2-yl]-N-methylcarbamate

tert-butyl N-[(1S,2S)-1-hydroxy-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]propan-2-yl]-N-methylcarbamate (PubChem CID 163288639) has the molecular formula C25H34N6O4S and a molecular weight of 514.65 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-1-hydroxy-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]propan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-1-hydroxy-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]propan-2-yl]-N-methylcarbamate
PubChem CID163288639
Molecular FormulaC25H34N6O4S
Molecular Weight514.65 g/mol
Exact Mass514.24
IUPAC Nametert-butyl N-[(1S,2S)-1-hydroxy-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]propan-2-yl]-N-methylcarbamate
SMILESCc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCN[C@@H](O)[C@H](C)N(C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C25H34N6O4S/c1-16(31(6)24(33)35-25(3,4)5)22(32)26-12-13-34-21-14-20(28-17(2)29-21)30-23-27-15-19(36-23)18-10-8-7-9-11-18/h7-11,14-16,22,26,32H,12-13H2,1-6H3,(H,27,28,29,30)/t16-,22-/m0/s1
InChIKeyQUFJJKZZOAKDNC-AOMKIAJQSA-N
XLogP4.19
TPSA121.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 3-fluoro-4-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 67431247
[2-[(3S,4R)-4-fluoro-3-[methyl-[(5-phenyl-1,3-thiazol-2-yl)carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl] N-(1-methylpiperidin-4-yl)carbamate
CID 177918977
[2-[(3S,4R)-4-fluoro-3-[methyl-[[5-(2-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]amino]piperidin-1-yl]pyrimidin-4-yl] N-(1-methylpiperidin-4-yl)carbamate
CID 177919061
[2-[(3S,4R)-4-fluoro-3-[[5-(3-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl-methylamino]piperidin-1-yl]pyrimidin-4-yl] N-(1-methylpiperidin-4-yl)carbamate
CID 177919201
N-(2-methyl-6-piperidin-4-yloxypyrimidin-4-yl)-5-phenyl-1,3-thiazol-2-amine
CID 10021889
Tert-butyl 4-[[6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate
CID 10412299
5-phenyl-N-(6-piperidin-4-yloxypyrimidin-4-yl)-1,3-thiazol-2-amine
CID 10428163
Tert-butyl 4-[6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 10434072
1-[5-[3-Methyl-5-[[4-[2-(methylamino)ethoxy]pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
CID 67248747
1-[5-[3-Methyl-5-[[4-[2-[(1-methylpiperidin-4-yl)amino]ethoxy]pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
CID 67250039
N-[3-[[4-(1-acetylpiperidin-4-yl)oxypyrimidin-2-yl]amino]-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]phenyl]acetamide
CID 67258705
Ethyl 3-[2-[3-amino-5-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxyazetidine-1-carboxylate
CID 67429893

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-1-hydroxy-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]propan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-1-hydroxy-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]propan-2-yl]-N-methylcarbamate (CID 163288639) is tert-butyl N-[(1S,2S)-1-hydroxy-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]propan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-1-hydroxy-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]propan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-1-hydroxy-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]propan-2-yl]-N-methylcarbamate is Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCN[C@@H](O)[C@H](C)N(C)C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[(1S,2S)-1-hydroxy-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]propan-2-yl]-N-methylcarbamate?
The InChIKey is QUFJJKZZOAKDNC-AOMKIAJQSA-N. The full InChI is InChI=1S/C25H34N6O4S/c1-16(31(6)24(33)35-25(3,4)5)22(32)26-12-13-34-21-14-20(28-17(2)29-21)30-23-27-15-19(36-23)18-10-8-7-9-11-18/h7-11,14-16,22,26,32H,12-13H2,1-6H3,(H,27,28,29,30)/t16-,22-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-1-hydroxy-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]propan-2-yl]-N-methylcarbamate?
tert-butyl N-[(1S,2S)-1-hydroxy-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]propan-2-yl]-N-methylcarbamate has a molecular weight of 514.65 g/mol, XLogP of 4.19, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-1-hydroxy-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]propan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 163288639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).