6-[4-[5-[(3-chlorophenyl)methylamino]-6-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid

C29H35ClN6O3 — CID 177322846

IUPAC6-[4-[5-[(3-chlorophenyl)methylamino]-6-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(N2CCN(C(=O)c3cnc(NCc4cccc(Cl)c4)c(C(C)C)n3)C(C)(C)C2)nc(C)c1C(=O)O
InChIInChI=1S/C29H35ClN6O3/c1-17(2)25-26(31-14-20-8-7-9-21(30)13-20)32-15-22(34-25)27(37)36-11-10-35(16-29(36,5)6)23-12-18(3)24(28(38)39)19(4)33-23/h7-9,12-13,15,17H,10-11,14,16H2,1-6H3,(H,31,32)(H,38,39)
InChIKeyOIUOHVXJUNCZDY-UHFFFAOYSA-N
MW551.09 g/mol
LogP5.32
Rot. Bonds7

About 6-[4-[5-[(3-chlorophenyl)methylamino]-6-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid

6-[4-[5-[(3-chlorophenyl)methylamino]-6-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid (PubChem CID 177322846) has the molecular formula C29H35ClN6O3 and a molecular weight of 551.09 g/mol. Its IUPAC name is 6-[4-[5-[(3-chlorophenyl)methylamino]-6-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[5-[(3-chlorophenyl)methylamino]-6-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
PubChem CID177322846
Molecular FormulaC29H35ClN6O3
Molecular Weight551.09 g/mol
Exact Mass550.25
IUPAC Name6-[4-[5-[(3-chlorophenyl)methylamino]-6-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(N2CCN(C(=O)c3cnc(NCc4cccc(Cl)c4)c(C(C)C)n3)C(C)(C)C2)nc(C)c1C(=O)O
InChIInChI=1S/C29H35ClN6O3/c1-17(2)25-26(31-14-20-8-7-9-21(30)13-20)32-15-22(34-25)27(37)36-11-10-35(16-29(36,5)6)23-12-18(3)24(28(38)39)19(4)33-23/h7-9,12-13,15,17H,10-11,14,16H2,1-6H3,(H,31,32)(H,38,39)
InChIKeyOIUOHVXJUNCZDY-UHFFFAOYSA-N
XLogP5.32
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.09
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-[(3-chlorophenyl)methylamino]-6-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[5-[(3-chlorophenyl)methylamino]-6-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid (CID 177322846) is 6-[4-[5-[(3-chlorophenyl)methylamino]-6-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[5-[(3-chlorophenyl)methylamino]-6-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[5-[(3-chlorophenyl)methylamino]-6-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid is Cc1cc(N2CCN(C(=O)c3cnc(NCc4cccc(Cl)c4)c(C(C)C)n3)C(C)(C)C2)nc(C)c1C(=O)O.
What is the InChIKey of 6-[4-[5-[(3-chlorophenyl)methylamino]-6-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
The InChIKey is OIUOHVXJUNCZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN6O3/c1-17(2)25-26(31-14-20-8-7-9-21(30)13-20)32-15-22(34-25)27(37)36-11-10-35(16-29(36,5)6)23-12-18(3)24(28(38)39)19(4)33-23/h7-9,12-13,15,17H,10-11,14,16H2,1-6H3,(H,31,32)(H,38,39).
What are the key properties of 6-[4-[5-[(3-chlorophenyl)methylamino]-6-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
6-[4-[5-[(3-chlorophenyl)methylamino]-6-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid has a molecular weight of 551.09 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[5-[(3-chlorophenyl)methylamino]-6-propan-2-ylpyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 177322846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).