7-[(3S)-4-(2-aminoethyl)-3-methylpiperazin-1-yl]-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one

C24H28N6O2 — CID 139460014

IUPAC7-[(3S)-4-(2-aminoethyl)-3-methylpiperazin-1-yl]-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one
SMILESCc1cn2cc(-c3cc4ccc(N5CCN(CCN)[C@@H](C)C5)cc4oc3=O)nc2c(C)n1
InChIInChI=1S/C24H28N6O2/c1-15-12-30-14-21(27-23(30)17(3)26-15)20-10-18-4-5-19(11-22(18)32-24(20)31)29-9-8-28(7-6-25)16(2)13-29/h4-5,10-12,14,16H,6-9,13,25H2,1-3H3/t16-/m0/s1
InChIKeyAYXLMVBPMLTDFN-INIZCTEOSA-N
MW432.53 g/mol
LogP2.59
Rot. Bonds4

About 7-[(3S)-4-(2-aminoethyl)-3-methylpiperazin-1-yl]-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one

7-[(3S)-4-(2-aminoethyl)-3-methylpiperazin-1-yl]-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one (PubChem CID 139460014) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 7-[(3S)-4-(2-aminoethyl)-3-methylpiperazin-1-yl]-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one.

Molecular Properties

Compound Name7-[(3S)-4-(2-aminoethyl)-3-methylpiperazin-1-yl]-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one
PubChem CID139460014
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name7-[(3S)-4-(2-aminoethyl)-3-methylpiperazin-1-yl]-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one
SMILESCc1cn2cc(-c3cc4ccc(N5CCN(CCN)[C@@H](C)C5)cc4oc3=O)nc2c(C)n1
InChIInChI=1S/C24H28N6O2/c1-15-12-30-14-21(27-23(30)17(3)26-15)20-10-18-4-5-19(11-22(18)32-24(20)31)29-9-8-28(7-6-25)16(2)13-29/h4-5,10-12,14,16H,6-9,13,25H2,1-3H3/t16-/m0/s1
InChIKeyAYXLMVBPMLTDFN-INIZCTEOSA-N
XLogP2.59
TPSA92.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-4-(2-aminoethyl)-3-methylpiperazin-1-yl]-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one?
The IUPAC name of 7-[(3S)-4-(2-aminoethyl)-3-methylpiperazin-1-yl]-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one (CID 139460014) is 7-[(3S)-4-(2-aminoethyl)-3-methylpiperazin-1-yl]-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one.
What is the SMILES notation for 7-[(3S)-4-(2-aminoethyl)-3-methylpiperazin-1-yl]-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one?
The canonical SMILES for 7-[(3S)-4-(2-aminoethyl)-3-methylpiperazin-1-yl]-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one is Cc1cn2cc(-c3cc4ccc(N5CCN(CCN)[C@@H](C)C5)cc4oc3=O)nc2c(C)n1.
What is the InChIKey of 7-[(3S)-4-(2-aminoethyl)-3-methylpiperazin-1-yl]-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one?
The InChIKey is AYXLMVBPMLTDFN-INIZCTEOSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-15-12-30-14-21(27-23(30)17(3)26-15)20-10-18-4-5-19(11-22(18)32-24(20)31)29-9-8-28(7-6-25)16(2)13-29/h4-5,10-12,14,16H,6-9,13,25H2,1-3H3/t16-/m0/s1.
What are the key properties of 7-[(3S)-4-(2-aminoethyl)-3-methylpiperazin-1-yl]-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one?
7-[(3S)-4-(2-aminoethyl)-3-methylpiperazin-1-yl]-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one has a molecular weight of 432.53 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-4-(2-aminoethyl)-3-methylpiperazin-1-yl]-3-(6,8-dimethylimidazo[1,2-a]pyrazin-2-yl)chromen-2-one is sourced from PubChem (CID 139460014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).