3-[(3R)-3-[1-(4-amino-5-chloro-6-methylpyrimidin-2-yl)azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

C19H28ClN5O2 — CID 164838650

IUPAC3-[(3R)-3-[1-(4-amino-5-chloro-6-methylpyrimidin-2-yl)azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
SMILESCc1nc(N2CC([C@H]3CCCN(C4CC(C)(C(=O)O)C4)C3)C2)nc(N)c1Cl
InChIInChI=1S/C19H28ClN5O2/c1-11-15(20)16(21)23-18(22-11)25-9-13(10-25)12-4-3-5-24(8-12)14-6-19(2,7-14)17(26)27/h12-14H,3-10H2,1-2H3,(H,26,27)(H2,21,22,23)/t12-,14?,19?/m0/s1
InChIKeyXYISBKSZWRDVPO-YXZFSOQLSA-N
MW393.92 g/mol
LogP2.42
Rot. Bonds4

About 3-[(3R)-3-[1-(4-amino-5-chloro-6-methylpyrimidin-2-yl)azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

3-[(3R)-3-[1-(4-amino-5-chloro-6-methylpyrimidin-2-yl)azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (PubChem CID 164838650) has the molecular formula C19H28ClN5O2 and a molecular weight of 393.92 g/mol. Its IUPAC name is 3-[(3R)-3-[1-(4-amino-5-chloro-6-methylpyrimidin-2-yl)azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3R)-3-[1-(4-amino-5-chloro-6-methylpyrimidin-2-yl)azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
PubChem CID164838650
Molecular FormulaC19H28ClN5O2
Molecular Weight393.92 g/mol
Exact Mass393.19
IUPAC Name3-[(3R)-3-[1-(4-amino-5-chloro-6-methylpyrimidin-2-yl)azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
SMILESCc1nc(N2CC([C@H]3CCCN(C4CC(C)(C(=O)O)C4)C3)C2)nc(N)c1Cl
InChIInChI=1S/C19H28ClN5O2/c1-11-15(20)16(21)23-18(22-11)25-9-13(10-25)12-4-3-5-24(8-12)14-6-19(2,7-14)17(26)27/h12-14H,3-10H2,1-2H3,(H,26,27)(H2,21,22,23)/t12-,14?,19?/m0/s1
InChIKeyXYISBKSZWRDVPO-YXZFSOQLSA-N
XLogP2.42
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
5-chloro-6-methyl-2-(3-piperidin-3-ylazetidin-1-yl)pyrimidin-4-amine;1-methylcyclobutane-1-carboxylic acid
CID 164863424
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-[4-[(2,4-dichlorophenyl)methylamino]-5,6-dimethylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 139363122
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-bromo-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 157200127
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-[(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-[3-[1-[5-chloro-4-[(2,4-dichlorophenyl)methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
CID 139362930
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

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[1-(4-amino-5-chloro-6-methylpyrimidin-2-yl)azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-[(3R)-3-[1-(4-amino-5-chloro-6-methylpyrimidin-2-yl)azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (CID 164838650) is 3-[(3R)-3-[1-(4-amino-5-chloro-6-methylpyrimidin-2-yl)azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[(3R)-3-[1-(4-amino-5-chloro-6-methylpyrimidin-2-yl)azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[(3R)-3-[1-(4-amino-5-chloro-6-methylpyrimidin-2-yl)azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is Cc1nc(N2CC([C@H]3CCCN(C4CC(C)(C(=O)O)C4)C3)C2)nc(N)c1Cl.
What is the InChIKey of 3-[(3R)-3-[1-(4-amino-5-chloro-6-methylpyrimidin-2-yl)azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?
The InChIKey is XYISBKSZWRDVPO-YXZFSOQLSA-N. The full InChI is InChI=1S/C19H28ClN5O2/c1-11-15(20)16(21)23-18(22-11)25-9-13(10-25)12-4-3-5-24(8-12)14-6-19(2,7-14)17(26)27/h12-14H,3-10H2,1-2H3,(H,26,27)(H2,21,22,23)/t12-,14?,19?/m0/s1.
What are the key properties of 3-[(3R)-3-[1-(4-amino-5-chloro-6-methylpyrimidin-2-yl)azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?
3-[(3R)-3-[1-(4-amino-5-chloro-6-methylpyrimidin-2-yl)azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 393.92 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[1-(4-amino-5-chloro-6-methylpyrimidin-2-yl)azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 164838650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).