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

C29H39Cl2N5O3 — CID 139356366

About 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

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 (PubChem CID 139356366) has the molecular formula C29H39Cl2N5O3 and a molecular weight of 576.57 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 139356366
• Molecular Formula: C29H39Cl2N5O3
• Molecular Weight: 576.57 g/mol
• Exact Mass: 575.24
• IUPAC Name: 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
• SMILES: C[C@@H](Nc1cc(C(C)(C)O)nc(N2CC([C@H]3CCCN(C4CC(C)(C(=O)O)C4)C3)C2)n1)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C29H39Cl2N5O3/c1-17(22-8-7-20(30)10-23(22)31)32-25-11-24(28(2,3)39)33-27(34-25)36-15-19(16-36)18-6-5-9-35(14-18)21-12-29(4,13-21)26(37)38/h7-8,10-11,17-19,21,39H,5-6,9,12-16H2,1-4H3,(H,37,38)(H,32,33,34)/t17-,18+,21?,29?/m1/s1
• InChIKey: ZGECVYSVVXAMPQ-CYFBPKNWSA-N
• XLogP: 5.59
• TPSA: 101.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.57
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@@H](Nc1cc(C(C)(C)O)nc(N2CC([C@H]3CCCN(C4CC(C)(C(=O)O)C4)C3)C2)n1)c1ccc(Cl)cc1Cl.

What is the InChIKey of 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?

The InChIKey is ZGECVYSVVXAMPQ-CYFBPKNWSA-N. The full InChI is InChI=1S/C29H39Cl2N5O3/c1-17(22-8-7-20(30)10-23(22)31)32-25-11-24(28(2,3)39)33-27(34-25)36-15-19(16-36)18-6-5-9-35(14-18)21-12-29(4,13-21)26(37)38/h7-8,10-11,17-19,21,39H,5-6,9,12-16H2,1-4H3,(H,37,38)(H,32,33,34)/t17-,18+,21?,29?/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 576.57 g/mol, XLogP of 5.59, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 139356366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).