6-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one

C28H41N7O2 — CID 118608402

IUPAC6-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one
SMILESCC1C(=O)N(C)c2ccc(Nc3ccc(N4CCN(CCN(C)C)CC4)cc3)nc2N1C1CCOCC1
InChIInChI=1S/C28H41N7O2/c1-21-28(36)32(4)25-9-10-26(30-27(25)35(21)24-11-19-37-20-12-24)29-22-5-7-23(8-6-22)34-17-15-33(16-18-34)14-13-31(2)3/h5-10,21,24H,11-20H2,1-4H3,(H,29,30)
InChIKeyOTSBARBYXAFZKS-UHFFFAOYSA-N
MW507.68 g/mol
LogP2.86
Rot. Bonds7

About 6-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one

6-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one (PubChem CID 118608402) has the molecular formula C28H41N7O2 and a molecular weight of 507.68 g/mol. Its IUPAC name is 6-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one.

Molecular Properties

Compound Name6-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one
PubChem CID118608402
Molecular FormulaC28H41N7O2
Molecular Weight507.68 g/mol
Exact Mass507.33
IUPAC Name6-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one
SMILESCC1C(=O)N(C)c2ccc(Nc3ccc(N4CCN(CCN(C)C)CC4)cc3)nc2N1C1CCOCC1
InChIInChI=1S/C28H41N7O2/c1-21-28(36)32(4)25-9-10-26(30-27(25)35(21)24-11-19-37-20-12-24)29-22-5-7-23(8-6-22)34-17-15-33(16-18-34)14-13-31(2)3/h5-10,21,24H,11-20H2,1-4H3,(H,29,30)
InChIKeyOTSBARBYXAFZKS-UHFFFAOYSA-N
XLogP2.86
TPSA67.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.68
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
The IUPAC name of 6-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one (CID 118608402) is 6-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one.
What is the SMILES notation for 6-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
The canonical SMILES for 6-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one is CC1C(=O)N(C)c2ccc(Nc3ccc(N4CCN(CCN(C)C)CC4)cc3)nc2N1C1CCOCC1.
What is the InChIKey of 6-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
The InChIKey is OTSBARBYXAFZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N7O2/c1-21-28(36)32(4)25-9-10-26(30-27(25)35(21)24-11-19-37-20-12-24)29-22-5-7-23(8-6-22)34-17-15-33(16-18-34)14-13-31(2)3/h5-10,21,24H,11-20H2,1-4H3,(H,29,30).
What are the key properties of 6-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one?
6-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one has a molecular weight of 507.68 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]anilino]-1,3-dimethyl-4-(oxan-4-yl)-3H-pyrido[2,3-b]pyrazin-2-one is sourced from PubChem (CID 118608402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).