6-[3,3-dimethyl-4-[5-[[(3R)-oxolan-3-yl]methylamino]-6-propan-2-ylpyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid

C27H38N6O4 — CID 177323012

IUPAC6-[3,3-dimethyl-4-[5-[[(3R)-oxolan-3-yl]methylamino]-6-propan-2-ylpyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(N2CCN(C(=O)c3cnc(NC[C@H]4CCOC4)c(C(C)C)n3)C(C)(C)C2)nc(C)c1C(=O)O
InChIInChI=1S/C27H38N6O4/c1-16(2)23-24(28-12-19-7-10-37-14-19)29-13-20(31-23)25(34)33-9-8-32(15-27(33,5)6)21-11-17(3)22(26(35)36)18(4)30-21/h11,13,16,19H,7-10,12,14-15H2,1-6H3,(H,28,29)(H,35,36)/t19-/m1/s1
InChIKeyZCPUKZJOBXQKII-LJQANCHMSA-N
MW510.64 g/mol
LogP3.50
Rot. Bonds7

About 6-[3,3-dimethyl-4-[5-[[(3R)-oxolan-3-yl]methylamino]-6-propan-2-ylpyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid

6-[3,3-dimethyl-4-[5-[[(3R)-oxolan-3-yl]methylamino]-6-propan-2-ylpyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid (PubChem CID 177323012) has the molecular formula C27H38N6O4 and a molecular weight of 510.64 g/mol. Its IUPAC name is 6-[3,3-dimethyl-4-[5-[[(3R)-oxolan-3-yl]methylamino]-6-propan-2-ylpyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[3,3-dimethyl-4-[5-[[(3R)-oxolan-3-yl]methylamino]-6-propan-2-ylpyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
PubChem CID177323012
Molecular FormulaC27H38N6O4
Molecular Weight510.64 g/mol
Exact Mass510.30
IUPAC Name6-[3,3-dimethyl-4-[5-[[(3R)-oxolan-3-yl]methylamino]-6-propan-2-ylpyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(N2CCN(C(=O)c3cnc(NC[C@H]4CCOC4)c(C(C)C)n3)C(C)(C)C2)nc(C)c1C(=O)O
InChIInChI=1S/C27H38N6O4/c1-16(2)23-24(28-12-19-7-10-37-14-19)29-13-20(31-23)25(34)33-9-8-32(15-27(33,5)6)21-11-17(3)22(26(35)36)18(4)30-21/h11,13,16,19H,7-10,12,14-15H2,1-6H3,(H,28,29)(H,35,36)/t19-/m1/s1
InChIKeyZCPUKZJOBXQKII-LJQANCHMSA-N
XLogP3.50
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[3,3-dimethyl-4-[5-[[(3R)-oxolan-3-yl]methylamino]-6-propan-2-ylpyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3,3-dimethyl-4-[5-[[(3R)-oxolan-3-yl]methylamino]-6-propan-2-ylpyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 6-[3,3-dimethyl-4-[5-[[(3R)-oxolan-3-yl]methylamino]-6-propan-2-ylpyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid (CID 177323012) is 6-[3,3-dimethyl-4-[5-[[(3R)-oxolan-3-yl]methylamino]-6-propan-2-ylpyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[3,3-dimethyl-4-[5-[[(3R)-oxolan-3-yl]methylamino]-6-propan-2-ylpyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[3,3-dimethyl-4-[5-[[(3R)-oxolan-3-yl]methylamino]-6-propan-2-ylpyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid is Cc1cc(N2CCN(C(=O)c3cnc(NC[C@H]4CCOC4)c(C(C)C)n3)C(C)(C)C2)nc(C)c1C(=O)O.
What is the InChIKey of 6-[3,3-dimethyl-4-[5-[[(3R)-oxolan-3-yl]methylamino]-6-propan-2-ylpyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
The InChIKey is ZCPUKZJOBXQKII-LJQANCHMSA-N. The full InChI is InChI=1S/C27H38N6O4/c1-16(2)23-24(28-12-19-7-10-37-14-19)29-13-20(31-23)25(34)33-9-8-32(15-27(33,5)6)21-11-17(3)22(26(35)36)18(4)30-21/h11,13,16,19H,7-10,12,14-15H2,1-6H3,(H,28,29)(H,35,36)/t19-/m1/s1.
What are the key properties of 6-[3,3-dimethyl-4-[5-[[(3R)-oxolan-3-yl]methylamino]-6-propan-2-ylpyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
6-[3,3-dimethyl-4-[5-[[(3R)-oxolan-3-yl]methylamino]-6-propan-2-ylpyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid has a molecular weight of 510.64 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,3-dimethyl-4-[5-[[(3R)-oxolan-3-yl]methylamino]-6-propan-2-ylpyrazine-2-carbonyl]piperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 177323012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).