[N'-[1-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutyl]carbamimidoyl] carbamate

C21H22ClN7O3S — CID 67430768

IUPAC[N'-[1-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutyl]carbamimidoyl] carbamate
SMILESCOc1nc(Nc2cc(C)cc(-c3cnc(C4(/N=C(\N)OC(N)=O)CCC4)s3)c2)ncc1Cl
InChIInChI=1S/C21H22ClN7O3S/c1-11-6-12(8-13(7-11)27-20-26-9-14(22)16(28-20)31-2)15-10-25-17(33-15)21(4-3-5-21)29-18(23)32-19(24)30/h6-10H,3-5H2,1-2H3,(H2,23,29)(H2,24,30)(H,26,27,28)
InChIKeyYCUBIQSOBJYNNQ-UHFFFAOYSA-N
MW487.97 g/mol
LogP4.10
Rot. Bonds6

About [N'-[1-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutyl]carbamimidoyl] carbamate

[N'-[1-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutyl]carbamimidoyl] carbamate (PubChem CID 67430768) has the molecular formula C21H22ClN7O3S and a molecular weight of 487.97 g/mol. Its IUPAC name is [N'-[1-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutyl]carbamimidoyl] carbamate.

Molecular Properties

Compound Name[N'-[1-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutyl]carbamimidoyl] carbamate
PubChem CID67430768
Molecular FormulaC21H22ClN7O3S
Molecular Weight487.97 g/mol
Exact Mass487.12
IUPAC Name[N'-[1-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutyl]carbamimidoyl] carbamate
SMILESCOc1nc(Nc2cc(C)cc(-c3cnc(C4(/N=C(\N)OC(N)=O)CCC4)s3)c2)ncc1Cl
InChIInChI=1S/C21H22ClN7O3S/c1-11-6-12(8-13(7-11)27-20-26-9-14(22)16(28-20)31-2)15-10-25-17(33-15)21(4-3-5-21)29-18(23)32-19(24)30/h6-10H,3-5H2,1-2H3,(H2,23,29)(H2,24,30)(H,26,27,28)
InChIKeyYCUBIQSOBJYNNQ-UHFFFAOYSA-N
XLogP4.10
TPSA150.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]azepan-4-ol
CID 67258398
(4S)-1-tert-butyl-4-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxyazepan-1-ium-1-carboxylate
CID 67257964
[1-[5-[3-[(4-cyclopropyl-5-fluoropyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutyl]urea;2,2,2-trifluoroacetic acid
CID 67432617
1,4-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxamide
CID 162589238
cis-(1S,4R)-4-hydroxy-4-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-2,2-dimethylcyclohexane-1-carboxamide
CID 67431483
1-[5-[3-[[4-(2-methoxyethoxy)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
CID 123210602
N-[3-[2-(1-aminocyclobutyl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 67257371
3-[3-[2-(1-hydroxycyclobutyl)-1,3-thiazol-5-yl]-5-methylanilino]-N,N-dimethyl-1,2,4-triazole-1-carboxamide
CID 122636822
cis-methyl (1R,4S)-4-[5-[3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylamino)-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate
CID 122670161
methyl 4-[5-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate
CID 67250082
1-[5-[3-methyl-5-[[4-(oxolan-3-ylmethoxy)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
CID 67432324
4-[5-[3-[(4-tert-butylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxycyclohexane-1-carboxamide
CID 67432392

Frequently Asked Questions

What is the IUPAC name of [N'-[1-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutyl]carbamimidoyl] carbamate?
The IUPAC name of [N'-[1-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutyl]carbamimidoyl] carbamate (CID 67430768) is [N'-[1-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutyl]carbamimidoyl] carbamate.
What is the SMILES notation for [N'-[1-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutyl]carbamimidoyl] carbamate?
The canonical SMILES for [N'-[1-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutyl]carbamimidoyl] carbamate is COc1nc(Nc2cc(C)cc(-c3cnc(C4(/N=C(\N)OC(N)=O)CCC4)s3)c2)ncc1Cl.
What is the InChIKey of [N'-[1-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutyl]carbamimidoyl] carbamate?
The InChIKey is YCUBIQSOBJYNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7O3S/c1-11-6-12(8-13(7-11)27-20-26-9-14(22)16(28-20)31-2)15-10-25-17(33-15)21(4-3-5-21)29-18(23)32-19(24)30/h6-10H,3-5H2,1-2H3,(H2,23,29)(H2,24,30)(H,26,27,28).
What are the key properties of [N'-[1-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutyl]carbamimidoyl] carbamate?
[N'-[1-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutyl]carbamimidoyl] carbamate has a molecular weight of 487.97 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-[1-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclobutyl]carbamimidoyl] carbamate is sourced from PubChem (CID 67430768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).