(4S)-4-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]azepan-4-ol

C21H24ClN5O2S — CID 67258398

IUPAC(4S)-4-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]azepan-4-ol
SMILESCOc1nc(Nc2cc(C)cc(-c3cnc([C@]4(O)CCCNCC4)s3)c2)ncc1Cl
InChIInChI=1S/C21H24ClN5O2S/c1-13-8-14(10-15(9-13)26-20-25-11-16(22)18(27-20)29-2)17-12-24-19(30-17)21(28)4-3-6-23-7-5-21/h8-12,23,28H,3-7H2,1-2H3,(H,25,26,27)/t21-/m0/s1
InChIKeyFZSWXKXDWWRYCE-NRFANRHFSA-N
MW445.98 g/mol
LogP4.28
Rot. Bonds5

About (4S)-4-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]azepan-4-ol

(4S)-4-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]azepan-4-ol (PubChem CID 67258398) has the molecular formula C21H24ClN5O2S and a molecular weight of 445.98 g/mol. Its IUPAC name is (4S)-4-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]azepan-4-ol.

Molecular Properties

Compound Name(4S)-4-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]azepan-4-ol
PubChem CID67258398
Molecular FormulaC21H24ClN5O2S
Molecular Weight445.98 g/mol
Exact Mass445.13
IUPAC Name(4S)-4-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]azepan-4-ol
SMILESCOc1nc(Nc2cc(C)cc(-c3cnc([C@]4(O)CCCNCC4)s3)c2)ncc1Cl
InChIInChI=1S/C21H24ClN5O2S/c1-13-8-14(10-15(9-13)26-20-25-11-16(22)18(27-20)29-2)17-12-24-19(30-17)21(28)4-3-6-23-7-5-21/h8-12,23,28H,3-7H2,1-2H3,(H,25,26,27)/t21-/m0/s1
InChIKeyFZSWXKXDWWRYCE-NRFANRHFSA-N
XLogP4.28
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.98
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]azepan-4-ol?
The IUPAC name of (4S)-4-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]azepan-4-ol (CID 67258398) is (4S)-4-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]azepan-4-ol.
What is the SMILES notation for (4S)-4-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]azepan-4-ol?
The canonical SMILES for (4S)-4-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]azepan-4-ol is COc1nc(Nc2cc(C)cc(-c3cnc([C@]4(O)CCCNCC4)s3)c2)ncc1Cl.
What is the InChIKey of (4S)-4-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]azepan-4-ol?
The InChIKey is FZSWXKXDWWRYCE-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24ClN5O2S/c1-13-8-14(10-15(9-13)26-20-25-11-16(22)18(27-20)29-2)17-12-24-19(30-17)21(28)4-3-6-23-7-5-21/h8-12,23,28H,3-7H2,1-2H3,(H,25,26,27)/t21-/m0/s1.
What are the key properties of (4S)-4-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]azepan-4-ol?
(4S)-4-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]azepan-4-ol has a molecular weight of 445.98 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]azepan-4-ol is sourced from PubChem (CID 67258398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).