3-[(3R)-3-[1-[4-[(2,4-dichlorophenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

C27H31Cl2N5O2S — CID 164863417

IUPAC3-[(3R)-3-[1-[4-[(2,4-dichlorophenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
SMILESCC1(C(=O)O)CC(N2CCC[C@H](C3CN(c4nc(NCc5ccc(Cl)cc5Cl)c5sccc5n4)C3)C2)C1
InChIInChI=1S/C27H31Cl2N5O2S/c1-27(25(35)36)10-20(11-27)33-7-2-3-17(13-33)18-14-34(15-18)26-31-22-6-8-37-23(22)24(32-26)30-12-16-4-5-19(28)9-21(16)29/h4-6,8-9,17-18,20H,2-3,7,10-15H2,1H3,(H,35,36)(H,30,31,32)/t17-,20?,27?/m0/s1
InChIKeyTXLHNZUHLLHUEQ-DDOUVMOCSA-N
MW560.55 g/mol
LogP6.01
Rot. Bonds7

About 3-[(3R)-3-[1-[4-[(2,4-dichlorophenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

3-[(3R)-3-[1-[4-[(2,4-dichlorophenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (PubChem CID 164863417) has the molecular formula C27H31Cl2N5O2S and a molecular weight of 560.55 g/mol. Its IUPAC name is 3-[(3R)-3-[1-[4-[(2,4-dichlorophenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3R)-3-[1-[4-[(2,4-dichlorophenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
PubChem CID164863417
Molecular FormulaC27H31Cl2N5O2S
Molecular Weight560.55 g/mol
Exact Mass559.16
IUPAC Name3-[(3R)-3-[1-[4-[(2,4-dichlorophenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
SMILESCC1(C(=O)O)CC(N2CCC[C@H](C3CN(c4nc(NCc5ccc(Cl)cc5Cl)c5sccc5n4)C3)C2)C1
InChIInChI=1S/C27H31Cl2N5O2S/c1-27(25(35)36)10-20(11-27)33-7-2-3-17(13-33)18-14-34(15-18)26-31-22-6-8-37-23(22)24(32-26)30-12-16-4-5-19(28)9-21(16)29/h4-6,8-9,17-18,20H,2-3,7,10-15H2,1H3,(H,35,36)(H,30,31,32)/t17-,20?,27?/m0/s1
InChIKeyTXLHNZUHLLHUEQ-DDOUVMOCSA-N
XLogP6.01
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.55
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(3R)-3-[1-[4-[(2,4-dichlorophenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[1-[4-[(2,4-dichlorophenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-[(3R)-3-[1-[4-[(2,4-dichlorophenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (CID 164863417) is 3-[(3R)-3-[1-[4-[(2,4-dichlorophenyl)methylamino]thieno[3,2-d]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-[(2,4-dichlorophenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[(3R)-3-[1-[4-[(2,4-dichlorophenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is CC1(C(=O)O)CC(N2CCC[C@H](C3CN(c4nc(NCc5ccc(Cl)cc5Cl)c5sccc5n4)C3)C2)C1.
What is the InChIKey of 3-[(3R)-3-[1-[4-[(2,4-dichlorophenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?
The InChIKey is TXLHNZUHLLHUEQ-DDOUVMOCSA-N. The full InChI is InChI=1S/C27H31Cl2N5O2S/c1-27(25(35)36)10-20(11-27)33-7-2-3-17(13-33)18-14-34(15-18)26-31-22-6-8-37-23(22)24(32-26)30-12-16-4-5-19(28)9-21(16)29/h4-6,8-9,17-18,20H,2-3,7,10-15H2,1H3,(H,35,36)(H,30,31,32)/t17-,20?,27?/m0/s1.
What are the key properties of 3-[(3R)-3-[1-[4-[(2,4-dichlorophenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?
3-[(3R)-3-[1-[4-[(2,4-dichlorophenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 560.55 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[1-[4-[(2,4-dichlorophenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 164863417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).