tert-butyl (4S)-4-[5-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxyazepane-1-carboxylate

C28H35N5O3S — CID 67247949

IUPACtert-butyl (4S)-4-[5-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxyazepane-1-carboxylate
SMILESCc1cc(Nc2nccc(C3CC3)n2)cc(-c2cnc([C@]3(O)CCCN(C(=O)OC(C)(C)C)CC3)s2)c1
InChIInChI=1S/C28H35N5O3S/c1-18-14-20(16-21(15-18)31-25-29-11-8-22(32-25)19-6-7-19)23-17-30-24(37-23)28(35)9-5-12-33(13-10-28)26(34)36-27(2,3)4/h8,11,14-17,19,35H,5-7,9-10,12-13H2,1-4H3,(H,29,31,32)/t28-/m0/s1
InChIKeyYMPAMJLTEWRAAN-NDEPHWFRSA-N
MW521.69 g/mol
LogP6.14
Rot. Bonds5

About tert-butyl (4S)-4-[5-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxyazepane-1-carboxylate

tert-butyl (4S)-4-[5-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxyazepane-1-carboxylate (PubChem CID 67247949) has the molecular formula C28H35N5O3S and a molecular weight of 521.69 g/mol. Its IUPAC name is tert-butyl (4S)-4-[5-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxyazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[5-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxyazepane-1-carboxylate
PubChem CID67247949
Molecular FormulaC28H35N5O3S
Molecular Weight521.69 g/mol
Exact Mass521.25
IUPAC Nametert-butyl (4S)-4-[5-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxyazepane-1-carboxylate
SMILESCc1cc(Nc2nccc(C3CC3)n2)cc(-c2cnc([C@]3(O)CCCN(C(=O)OC(C)(C)C)CC3)s2)c1
InChIInChI=1S/C28H35N5O3S/c1-18-14-20(16-21(15-18)31-25-29-11-8-22(32-25)19-6-7-19)23-17-30-24(37-23)28(35)9-5-12-33(13-10-28)26(34)36-27(2,3)4/h8,11,14-17,19,35H,5-7,9-10,12-13H2,1-4H3,(H,29,31,32)/t28-/m0/s1
InChIKeyYMPAMJLTEWRAAN-NDEPHWFRSA-N
XLogP6.14
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.69
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[5-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxyazepane-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[5-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxyazepane-1-carboxylate (CID 67247949) is tert-butyl (4S)-4-[5-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxyazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[5-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxyazepane-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[5-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxyazepane-1-carboxylate is Cc1cc(Nc2nccc(C3CC3)n2)cc(-c2cnc([C@]3(O)CCCN(C(=O)OC(C)(C)C)CC3)s2)c1.
What is the InChIKey of tert-butyl (4S)-4-[5-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxyazepane-1-carboxylate?
The InChIKey is YMPAMJLTEWRAAN-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H35N5O3S/c1-18-14-20(16-21(15-18)31-25-29-11-8-22(32-25)19-6-7-19)23-17-30-24(37-23)28(35)9-5-12-33(13-10-28)26(34)36-27(2,3)4/h8,11,14-17,19,35H,5-7,9-10,12-13H2,1-4H3,(H,29,31,32)/t28-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[5-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxyazepane-1-carboxylate?
tert-butyl (4S)-4-[5-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxyazepane-1-carboxylate has a molecular weight of 521.69 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[5-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxyazepane-1-carboxylate is sourced from PubChem (CID 67247949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).