3-[1-[5-chloro-4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-2-carboxylic acid

C26H31Cl3N6O3 — CID 139362949

IUPAC3-[1-[5-chloro-4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1C(C2CN(c3ncc(Cl)c(NCc4ccc(Cl)cc4Cl)n3)C2)CCCN1CCN1CCCC1=O
InChIInChI=1S/C26H31Cl3N6O3/c27-18-6-5-16(20(28)11-18)12-30-24-21(29)13-31-26(32-24)35-14-17(15-35)19-3-1-8-34(23(19)25(37)38)10-9-33-7-2-4-22(33)36/h5-6,11,13,17,19,23H,1-4,7-10,12,14-15H2,(H,37,38)(H,30,31,32)
InChIKeyCWTRFZSTQLQQHN-UHFFFAOYSA-N
MW581.93 g/mol
LogP4.27
Rot. Bonds9

About 3-[1-[5-chloro-4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-2-carboxylic acid

3-[1-[5-chloro-4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-2-carboxylic acid (PubChem CID 139362949) has the molecular formula C26H31Cl3N6O3 and a molecular weight of 581.93 g/mol. Its IUPAC name is 3-[1-[5-chloro-4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-[5-chloro-4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-2-carboxylic acid
PubChem CID139362949
Molecular FormulaC26H31Cl3N6O3
Molecular Weight581.93 g/mol
Exact Mass580.15
IUPAC Name3-[1-[5-chloro-4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1C(C2CN(c3ncc(Cl)c(NCc4ccc(Cl)cc4Cl)n3)C2)CCCN1CCN1CCCC1=O
InChIInChI=1S/C26H31Cl3N6O3/c27-18-6-5-16(20(28)11-18)12-30-24-21(29)13-31-26(32-24)35-14-17(15-35)19-3-1-8-34(23(19)25(37)38)10-9-33-7-2-4-22(33)36/h5-6,11,13,17,19,23H,1-4,7-10,12,14-15H2,(H,37,38)(H,30,31,32)
InChIKeyCWTRFZSTQLQQHN-UHFFFAOYSA-N
XLogP4.27
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.93
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-chloro-4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-2-carboxylic acid?
The IUPAC name of 3-[1-[5-chloro-4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-2-carboxylic acid (CID 139362949) is 3-[1-[5-chloro-4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 3-[1-[5-chloro-4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-2-carboxylic acid?
The canonical SMILES for 3-[1-[5-chloro-4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-2-carboxylic acid is O=C(O)C1C(C2CN(c3ncc(Cl)c(NCc4ccc(Cl)cc4Cl)n3)C2)CCCN1CCN1CCCC1=O.
What is the InChIKey of 3-[1-[5-chloro-4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-2-carboxylic acid?
The InChIKey is CWTRFZSTQLQQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl3N6O3/c27-18-6-5-16(20(28)11-18)12-30-24-21(29)13-31-26(32-24)35-14-17(15-35)19-3-1-8-34(23(19)25(37)38)10-9-33-7-2-4-22(33)36/h5-6,11,13,17,19,23H,1-4,7-10,12,14-15H2,(H,37,38)(H,30,31,32).
What are the key properties of 3-[1-[5-chloro-4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-2-carboxylic acid?
3-[1-[5-chloro-4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-2-carboxylic acid has a molecular weight of 581.93 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-chloro-4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]-1-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 139362949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).