4-[5-[3-methyl-5-[(4-propan-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]azepan-4-ol

C23H29N5OS — CID 67430566

IUPAC4-[5-[3-methyl-5-[(4-propan-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]azepan-4-ol
SMILESCc1cc(Nc2nccc(C(C)C)n2)cc(-c2cnc(C3(O)CCCNCC3)s2)c1
InChIInChI=1S/C23H29N5OS/c1-15(2)19-5-9-25-22(28-19)27-18-12-16(3)11-17(13-18)20-14-26-21(30-20)23(29)6-4-8-24-10-7-23/h5,9,11-15,24,29H,4,6-8,10H2,1-3H3,(H,25,27,28)
InChIKeyMJAXMZQVQRBBQD-UHFFFAOYSA-N
MW423.59 g/mol
LogP4.74
Rot. Bonds5

About 4-[5-[3-methyl-5-[(4-propan-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]azepan-4-ol

4-[5-[3-methyl-5-[(4-propan-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]azepan-4-ol (PubChem CID 67430566) has the molecular formula C23H29N5OS and a molecular weight of 423.59 g/mol. Its IUPAC name is 4-[5-[3-methyl-5-[(4-propan-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]azepan-4-ol.

Molecular Properties

Compound Name4-[5-[3-methyl-5-[(4-propan-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]azepan-4-ol
PubChem CID67430566
Molecular FormulaC23H29N5OS
Molecular Weight423.59 g/mol
Exact Mass423.21
IUPAC Name4-[5-[3-methyl-5-[(4-propan-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]azepan-4-ol
SMILESCc1cc(Nc2nccc(C(C)C)n2)cc(-c2cnc(C3(O)CCCNCC3)s2)c1
InChIInChI=1S/C23H29N5OS/c1-15(2)19-5-9-25-22(28-19)27-18-12-16(3)11-17(13-18)20-14-26-21(30-20)23(29)6-4-8-24-10-7-23/h5,9,11-15,24,29H,4,6-8,10H2,1-3H3,(H,25,27,28)
InChIKeyMJAXMZQVQRBBQD-UHFFFAOYSA-N
XLogP4.74
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-3-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]pyrrolidin-3-ol
CID 141308920
(4S)-4-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]azepan-4-ol
CID 67258398
1-[5-[3-methyl-5-[(4-piperidin-4-yloxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
CID 67433915
carbonic acid;(1R)-1-[5-[3-[[4-[(1S)-1-fluoroethyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-3,3-dimethylcyclohexan-1-ol
CID 122667763
cis-(1S,4R)-4-hydroxy-4-[5-[3-[[4-[(1S)-1-hydroxyethyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxylic acid
CID 67430902
1-methyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-4-ol
CID 122678424
4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-1,1-dioxothian-4-ol
CID 67258706
1-[5-[3-methyl-5-[[4-(oxolan-3-ylmethoxy)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
CID 67432324
cis-(1S,4R)-4-[5-[3-[[4-[(R)-cyclopropyl(hydroxy)methyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
CID 67248982
4-[[2-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-methylanilino]pyrimidin-4-yl]oxymethyl]-1-methylpyrrolidin-2-one
CID 70926557
(1R,2S,4S)-4-hydroxy-2-methyl-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
CID 67432194
1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 58456389

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-methyl-5-[(4-propan-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]azepan-4-ol?
The IUPAC name of 4-[5-[3-methyl-5-[(4-propan-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]azepan-4-ol (CID 67430566) is 4-[5-[3-methyl-5-[(4-propan-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]azepan-4-ol.
What is the SMILES notation for 4-[5-[3-methyl-5-[(4-propan-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]azepan-4-ol?
The canonical SMILES for 4-[5-[3-methyl-5-[(4-propan-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]azepan-4-ol is Cc1cc(Nc2nccc(C(C)C)n2)cc(-c2cnc(C3(O)CCCNCC3)s2)c1.
What is the InChIKey of 4-[5-[3-methyl-5-[(4-propan-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]azepan-4-ol?
The InChIKey is MJAXMZQVQRBBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS/c1-15(2)19-5-9-25-22(28-19)27-18-12-16(3)11-17(13-18)20-14-26-21(30-20)23(29)6-4-8-24-10-7-23/h5,9,11-15,24,29H,4,6-8,10H2,1-3H3,(H,25,27,28).
What are the key properties of 4-[5-[3-methyl-5-[(4-propan-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]azepan-4-ol?
4-[5-[3-methyl-5-[(4-propan-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]azepan-4-ol has a molecular weight of 423.59 g/mol, XLogP of 4.74, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-methyl-5-[(4-propan-2-ylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]azepan-4-ol is sourced from PubChem (CID 67430566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).