4-[5-chloro-4-[3-[ethyl(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)carbamoyl]azetidin-1-yl]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid

C26H33ClN8O3 — CID 174237411

IUPAC4-[5-chloro-4-[3-[ethyl(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)carbamoyl]azetidin-1-yl]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCCN(C(=O)C1CN(c2nc(N3CCN(C(=O)O)CC3C)ncc2Cl)C1)C(C)(C)c1cnc2ccccn12
InChIInChI=1S/C26H33ClN8O3/c1-5-35(26(3,4)20-13-28-21-8-6-7-9-34(20)21)23(36)18-15-32(16-18)22-19(27)12-29-24(30-22)33-11-10-31(25(37)38)14-17(33)2/h6-9,12-13,17-18H,5,10-11,14-16H2,1-4H3,(H,37,38)
InChIKeyVPDGEVXLTRDXGY-UHFFFAOYSA-N
MW541.06 g/mol
LogP3.19
Rot. Bonds6

About 4-[5-chloro-4-[3-[ethyl(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)carbamoyl]azetidin-1-yl]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid

4-[5-chloro-4-[3-[ethyl(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)carbamoyl]azetidin-1-yl]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 174237411) has the molecular formula C26H33ClN8O3 and a molecular weight of 541.06 g/mol. Its IUPAC name is 4-[5-chloro-4-[3-[ethyl(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)carbamoyl]azetidin-1-yl]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-chloro-4-[3-[ethyl(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)carbamoyl]azetidin-1-yl]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid
PubChem CID174237411
Molecular FormulaC26H33ClN8O3
Molecular Weight541.06 g/mol
Exact Mass540.24
IUPAC Name4-[5-chloro-4-[3-[ethyl(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)carbamoyl]azetidin-1-yl]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCCN(C(=O)C1CN(c2nc(N3CCN(C(=O)O)CC3C)ncc2Cl)C1)C(C)(C)c1cnc2ccccn12
InChIInChI=1S/C26H33ClN8O3/c1-5-35(26(3,4)20-13-28-21-8-6-7-9-34(20)21)23(36)18-15-32(16-18)22-19(27)12-29-24(30-22)33-11-10-31(25(37)38)14-17(33)2/h6-9,12-13,17-18H,5,10-11,14-16H2,1-4H3,(H,37,38)
InChIKeyVPDGEVXLTRDXGY-UHFFFAOYSA-N
XLogP3.19
TPSA110.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.06
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-[3-[ethyl(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)carbamoyl]azetidin-1-yl]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[5-chloro-4-[3-[ethyl(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)carbamoyl]azetidin-1-yl]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid (CID 174237411) is 4-[5-chloro-4-[3-[ethyl(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)carbamoyl]azetidin-1-yl]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[5-chloro-4-[3-[ethyl(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)carbamoyl]azetidin-1-yl]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[5-chloro-4-[3-[ethyl(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)carbamoyl]azetidin-1-yl]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid is CCN(C(=O)C1CN(c2nc(N3CCN(C(=O)O)CC3C)ncc2Cl)C1)C(C)(C)c1cnc2ccccn12.
What is the InChIKey of 4-[5-chloro-4-[3-[ethyl(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)carbamoyl]azetidin-1-yl]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is VPDGEVXLTRDXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN8O3/c1-5-35(26(3,4)20-13-28-21-8-6-7-9-34(20)21)23(36)18-15-32(16-18)22-19(27)12-29-24(30-22)33-11-10-31(25(37)38)14-17(33)2/h6-9,12-13,17-18H,5,10-11,14-16H2,1-4H3,(H,37,38).
What are the key properties of 4-[5-chloro-4-[3-[ethyl(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)carbamoyl]azetidin-1-yl]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid?
4-[5-chloro-4-[3-[ethyl(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)carbamoyl]azetidin-1-yl]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 541.06 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-[3-[ethyl(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)carbamoyl]azetidin-1-yl]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 174237411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).