N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-[3-[(3R)-1-(3,3-dimethylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

C27H34Cl2N6S — CID 155244352

IUPACN-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-[3-[(3R)-1-(3,3-dimethylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESC[C@@H](Nc1nc(N2CC([C@H]3CCCN(C4CC(C)(C)C4)C3)C2)nc2scnc12)c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H34Cl2N6S/c1-16(21-7-6-19(28)9-22(21)29)31-24-23-25(36-15-30-23)33-26(32-24)35-13-18(14-35)17-5-4-8-34(12-17)20-10-27(2,3)11-20/h6-7,9,15-18,20H,4-5,8,10-14H2,1-3H3,(H,31,32,33)/t16-,17+/m1/s1
InChIKeyLIAMYZDXUHDSGW-SJORKVTESA-N
MW545.58 g/mol
LogP6.90
Rot. Bonds6

About N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-[3-[(3R)-1-(3,3-dimethylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-[3-[(3R)-1-(3,3-dimethylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (PubChem CID 155244352) has the molecular formula C27H34Cl2N6S and a molecular weight of 545.58 g/mol. Its IUPAC name is N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-[3-[(3R)-1-(3,3-dimethylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-[3-[(3R)-1-(3,3-dimethylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
PubChem CID155244352
Molecular FormulaC27H34Cl2N6S
Molecular Weight545.58 g/mol
Exact Mass544.19
IUPAC NameN-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-[3-[(3R)-1-(3,3-dimethylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESC[C@@H](Nc1nc(N2CC([C@H]3CCCN(C4CC(C)(C)C4)C3)C2)nc2scnc12)c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H34Cl2N6S/c1-16(21-7-6-19(28)9-22(21)29)31-24-23-25(36-15-30-23)33-26(32-24)35-13-18(14-35)17-5-4-8-34(12-17)20-10-27(2,3)11-20/h6-7,9,15-18,20H,4-5,8,10-14H2,1-3H3,(H,31,32,33)/t16-,17+/m1/s1
InChIKeyLIAMYZDXUHDSGW-SJORKVTESA-N
XLogP6.90
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.58
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-[3-[(3R)-1-(3,3-dimethylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine with MolForge

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Related Compounds

N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[3-[(3R)-1-(3,3-dimethylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 155244359
3-[(3R)-3-[1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-methylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 139344187
3-[(3R)-3-[1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoropyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 139344183
3-[(3R)-3-[1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-fluoro-6-methylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 139344067
3-[(3R)-3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-(methylamino)pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 175076140
3-[3-[1-[5-cyclopropyl-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 139344175
3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]thieno[2,3-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 157323587
3-[(3R)-3-[1-[4-cyclopropyl-6-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 139344127
3-[(3R)-3-[1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-(2-hydroxypropan-2-yl)pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 139356366
3-[3-[1-[5-chloro-4-[1-(2,4-dichlorophenyl)ethylamino]pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 169233804
3-[(3R)-3-[1-[4-[[(1R)-1-(2-chloro-4-methylphenyl)ethyl]amino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 157407028
3-[3-[1-[5-chloro-4-[1-(2-chloro-4-methylphenyl)ethylamino]-6-methylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 159500792

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-[3-[(3R)-1-(3,3-dimethylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The IUPAC name of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-[3-[(3R)-1-(3,3-dimethylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (CID 155244352) is N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-[3-[(3R)-1-(3,3-dimethylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.
What is the SMILES notation for N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-[3-[(3R)-1-(3,3-dimethylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The canonical SMILES for N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-[3-[(3R)-1-(3,3-dimethylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is C[C@@H](Nc1nc(N2CC([C@H]3CCCN(C4CC(C)(C)C4)C3)C2)nc2scnc12)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-[3-[(3R)-1-(3,3-dimethylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The InChIKey is LIAMYZDXUHDSGW-SJORKVTESA-N. The full InChI is InChI=1S/C27H34Cl2N6S/c1-16(21-7-6-19(28)9-22(21)29)31-24-23-25(36-15-30-23)33-26(32-24)35-13-18(14-35)17-5-4-8-34(12-17)20-10-27(2,3)11-20/h6-7,9,15-18,20H,4-5,8,10-14H2,1-3H3,(H,31,32,33)/t16-,17+/m1/s1.
What are the key properties of N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-[3-[(3R)-1-(3,3-dimethylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-[3-[(3R)-1-(3,3-dimethylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine has a molecular weight of 545.58 g/mol, XLogP of 6.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-[3-[(3R)-1-(3,3-dimethylcyclobutyl)piperidin-3-yl]azetidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is sourced from PubChem (CID 155244352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).