2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-2-carbonyl]amino]-3-hydroxypropanoic acid

C25H23Cl2N7O4 — CID 46174518

IUPAC2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-2-carbonyl]amino]-3-hydroxypropanoic acid
SMILESO=C(O)C(CO)NC(=O)C1CNCCN1c1ncnc2c1nc(-c1ccccc1Cl)n2-c1ccc(Cl)cc1
InChIInChI=1S/C25H23Cl2N7O4/c26-14-5-7-15(8-6-14)34-21(16-3-1-2-4-17(16)27)32-20-22(29-13-30-23(20)34)33-10-9-28-11-19(33)24(36)31-18(12-35)25(37)38/h1-8,13,18-19,28,35H,9-12H2,(H,31,36)(H,37,38)
InChIKeySBAZFDYFDJVATC-UHFFFAOYSA-N
MW556.41 g/mol
LogP2.13
Rot. Bonds7

About 2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-2-carbonyl]amino]-3-hydroxypropanoic acid

2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-2-carbonyl]amino]-3-hydroxypropanoic acid (PubChem CID 46174518) has the molecular formula C25H23Cl2N7O4 and a molecular weight of 556.41 g/mol. Its IUPAC name is 2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-2-carbonyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-2-carbonyl]amino]-3-hydroxypropanoic acid
PubChem CID46174518
Molecular FormulaC25H23Cl2N7O4
Molecular Weight556.41 g/mol
Exact Mass555.12
IUPAC Name2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-2-carbonyl]amino]-3-hydroxypropanoic acid
SMILESO=C(O)C(CO)NC(=O)C1CNCCN1c1ncnc2c1nc(-c1ccccc1Cl)n2-c1ccc(Cl)cc1
InChIInChI=1S/C25H23Cl2N7O4/c26-14-5-7-15(8-6-14)34-21(16-3-1-2-4-17(16)27)32-20-22(29-13-30-23(20)34)33-10-9-28-11-19(33)24(36)31-18(12-35)25(37)38/h1-8,13,18-19,28,35H,9-12H2,(H,31,36)(H,37,38)
InChIKeySBAZFDYFDJVATC-UHFFFAOYSA-N
XLogP2.13
TPSA145.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.41
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-2-carboxamide
CID 46174573
methyl 2-[[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]morpholine-2-carbonyl]amino]-3-hydroxypropanoate
CID 46174339
2-[[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]morpholine-2-carbonyl]amino]propanoic acid
CID 46174337
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]benzamide
CID 71455551
1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]-3-propan-2-ylurea
CID 71460979
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidine-4-carboxamide
CID 143942385
4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-cyclopentylpiperazine-1-carboxamide
CID 135156347
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
CID 72713633
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzamide
CID 155547150
1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]pentan-2-one
CID 159113090
methyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate
CID 58721700
cyclobutyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate
CID 155565779

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-2-carbonyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-2-carbonyl]amino]-3-hydroxypropanoic acid (CID 46174518) is 2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-2-carbonyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-2-carbonyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-2-carbonyl]amino]-3-hydroxypropanoic acid is O=C(O)C(CO)NC(=O)C1CNCCN1c1ncnc2c1nc(-c1ccccc1Cl)n2-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-2-carbonyl]amino]-3-hydroxypropanoic acid?
The InChIKey is SBAZFDYFDJVATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N7O4/c26-14-5-7-15(8-6-14)34-21(16-3-1-2-4-17(16)27)32-20-22(29-13-30-23(20)34)33-10-9-28-11-19(33)24(36)31-18(12-35)25(37)38/h1-8,13,18-19,28,35H,9-12H2,(H,31,36)(H,37,38).
What are the key properties of 2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-2-carbonyl]amino]-3-hydroxypropanoic acid?
2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-2-carbonyl]amino]-3-hydroxypropanoic acid has a molecular weight of 556.41 g/mol, XLogP of 2.13, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazine-2-carbonyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 46174518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).