5-[(2,4-dichlorophenyl)methylamino]-3-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]-1,2,4-triazine-6-carboxylic acid

C22H27Cl2N7O3 — CID 69264319

IUPAC5-[(2,4-dichlorophenyl)methylamino]-3-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]-1,2,4-triazine-6-carboxylic acid
SMILESO=C(O)c1nnc(N2CCN(C(=O)CCN3CCCC3)CC2)nc1NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H27Cl2N7O3/c23-16-4-3-15(17(24)13-16)14-25-20-19(21(33)34)27-28-22(26-20)31-11-9-30(10-12-31)18(32)5-8-29-6-1-2-7-29/h3-4,13H,1-2,5-12,14H2,(H,33,34)(H,25,26,28)
InChIKeyGVHBAXDAJNQVHP-UHFFFAOYSA-N
MW508.41 g/mol
LogP2.62
Rot. Bonds8

About 5-[(2,4-dichlorophenyl)methylamino]-3-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]-1,2,4-triazine-6-carboxylic acid

5-[(2,4-dichlorophenyl)methylamino]-3-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]-1,2,4-triazine-6-carboxylic acid (PubChem CID 69264319) has the molecular formula C22H27Cl2N7O3 and a molecular weight of 508.41 g/mol. Its IUPAC name is 5-[(2,4-dichlorophenyl)methylamino]-3-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]-1,2,4-triazine-6-carboxylic acid.

Molecular Properties

Compound Name5-[(2,4-dichlorophenyl)methylamino]-3-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]-1,2,4-triazine-6-carboxylic acid
PubChem CID69264319
Molecular FormulaC22H27Cl2N7O3
Molecular Weight508.41 g/mol
Exact Mass507.16
IUPAC Name5-[(2,4-dichlorophenyl)methylamino]-3-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]-1,2,4-triazine-6-carboxylic acid
SMILESO=C(O)c1nnc(N2CCN(C(=O)CCN3CCCC3)CC2)nc1NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H27Cl2N7O3/c23-16-4-3-15(17(24)13-16)14-25-20-19(21(33)34)27-28-22(26-20)31-11-9-30(10-12-31)18(32)5-8-29-6-1-2-7-29/h3-4,13H,1-2,5-12,14H2,(H,33,34)(H,25,26,28)
InChIKeyGVHBAXDAJNQVHP-UHFFFAOYSA-N
XLogP2.62
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.41
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110603511
1-[4-[4-[(2,4-dichlorophenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 71680077
N-[(2,4-dichlorophenyl)methyl]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 58865535
4-[(2,4-dichlorophenyl)methylamino]-2-[4-[2-(propylamino)acetyl]piperazin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 143477313
1-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]-3-piperidin-1-ylpropan-1-one
CID 10438408
3-(2,4-dichlorophenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 68791115
tert-butyl 4-[(2,4-dichlorophenyl)methylamino]-2-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 69002539
2-(2,4-dichlorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 43390857
2-[3-[1-[5-chloro-4-[(2,4-dichlorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol
CID 139362940
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110422603
1-[(2,4-dichlorophenyl)methyl]-3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]urea
CID 60576943
tert-butyl N-[N'-[2-[4-[6-(cyclopropanecarbonyl)-4-[(2,4-dichlorophenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperazin-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 69001316

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dichlorophenyl)methylamino]-3-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]-1,2,4-triazine-6-carboxylic acid?
The IUPAC name of 5-[(2,4-dichlorophenyl)methylamino]-3-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]-1,2,4-triazine-6-carboxylic acid (CID 69264319) is 5-[(2,4-dichlorophenyl)methylamino]-3-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]-1,2,4-triazine-6-carboxylic acid.
What is the SMILES notation for 5-[(2,4-dichlorophenyl)methylamino]-3-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]-1,2,4-triazine-6-carboxylic acid?
The canonical SMILES for 5-[(2,4-dichlorophenyl)methylamino]-3-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]-1,2,4-triazine-6-carboxylic acid is O=C(O)c1nnc(N2CCN(C(=O)CCN3CCCC3)CC2)nc1NCc1ccc(Cl)cc1Cl.
What is the InChIKey of 5-[(2,4-dichlorophenyl)methylamino]-3-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]-1,2,4-triazine-6-carboxylic acid?
The InChIKey is GVHBAXDAJNQVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N7O3/c23-16-4-3-15(17(24)13-16)14-25-20-19(21(33)34)27-28-22(26-20)31-11-9-30(10-12-31)18(32)5-8-29-6-1-2-7-29/h3-4,13H,1-2,5-12,14H2,(H,33,34)(H,25,26,28).
What are the key properties of 5-[(2,4-dichlorophenyl)methylamino]-3-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]-1,2,4-triazine-6-carboxylic acid?
5-[(2,4-dichlorophenyl)methylamino]-3-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]-1,2,4-triazine-6-carboxylic acid has a molecular weight of 508.41 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dichlorophenyl)methylamino]-3-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]-1,2,4-triazine-6-carboxylic acid is sourced from PubChem (CID 69264319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).