N-[(3-chlorophenyl)methyl]-3-(2,2-dimethylthieno[3,4-d][1,3]dioxol-4-yl)imidazo[1,2-a]pyrazin-8-amine

C20H17ClN4O2S — CID 130227168

IUPACN-[(3-chlorophenyl)methyl]-3-(2,2-dimethylthieno[3,4-d][1,3]dioxol-4-yl)imidazo[1,2-a]pyrazin-8-amine
SMILESCC1(C)Oc2csc(-c3cnc4c(NCc5cccc(Cl)c5)nccn34)c2O1
InChIInChI=1S/C20H17ClN4O2S/c1-20(2)26-15-11-28-17(16(15)27-20)14-10-24-19-18(22-6-7-25(14)19)23-9-12-4-3-5-13(21)8-12/h3-8,10-11H,9H2,1-2H3,(H,22,23)
InChIKeyWHKDRVSMVBOKEA-UHFFFAOYSA-N
MW412.90 g/mol
LogP5.23
Rot. Bonds4

About N-[(3-chlorophenyl)methyl]-3-(2,2-dimethylthieno[3,4-d][1,3]dioxol-4-yl)imidazo[1,2-a]pyrazin-8-amine

N-[(3-chlorophenyl)methyl]-3-(2,2-dimethylthieno[3,4-d][1,3]dioxol-4-yl)imidazo[1,2-a]pyrazin-8-amine (PubChem CID 130227168) has the molecular formula C20H17ClN4O2S and a molecular weight of 412.90 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-3-(2,2-dimethylthieno[3,4-d][1,3]dioxol-4-yl)imidazo[1,2-a]pyrazin-8-amine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-3-(2,2-dimethylthieno[3,4-d][1,3]dioxol-4-yl)imidazo[1,2-a]pyrazin-8-amine
PubChem CID130227168
Molecular FormulaC20H17ClN4O2S
Molecular Weight412.90 g/mol
Exact Mass412.08
IUPAC NameN-[(3-chlorophenyl)methyl]-3-(2,2-dimethylthieno[3,4-d][1,3]dioxol-4-yl)imidazo[1,2-a]pyrazin-8-amine
SMILESCC1(C)Oc2csc(-c3cnc4c(NCc5cccc(Cl)c5)nccn34)c2O1
InChIInChI=1S/C20H17ClN4O2S/c1-20(2)26-15-11-28-17(16(15)27-20)14-10-24-19-18(22-6-7-25(14)19)23-9-12-4-3-5-13(21)8-12/h3-8,10-11H,9H2,1-2H3,(H,22,23)
InChIKeyWHKDRVSMVBOKEA-UHFFFAOYSA-N
XLogP5.23
TPSA60.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.90
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 46241678
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CID 62928989
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1-[3-[8-(pyridin-3-ylmethylamino)imidazo[1,2-a]pyrazin-3-yl]phenyl]ethanone
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3-(1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)imidazo[1,2-a]pyrazin-8-amine
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N-[(3-chlorophenyl)methyl]-1-propylimidazol-2-amine
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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-3-(2,2-dimethylthieno[3,4-d][1,3]dioxol-4-yl)imidazo[1,2-a]pyrazin-8-amine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-3-(2,2-dimethylthieno[3,4-d][1,3]dioxol-4-yl)imidazo[1,2-a]pyrazin-8-amine (CID 130227168) is N-[(3-chlorophenyl)methyl]-3-(2,2-dimethylthieno[3,4-d][1,3]dioxol-4-yl)imidazo[1,2-a]pyrazin-8-amine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-3-(2,2-dimethylthieno[3,4-d][1,3]dioxol-4-yl)imidazo[1,2-a]pyrazin-8-amine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-3-(2,2-dimethylthieno[3,4-d][1,3]dioxol-4-yl)imidazo[1,2-a]pyrazin-8-amine is CC1(C)Oc2csc(-c3cnc4c(NCc5cccc(Cl)c5)nccn34)c2O1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-3-(2,2-dimethylthieno[3,4-d][1,3]dioxol-4-yl)imidazo[1,2-a]pyrazin-8-amine?
The InChIKey is WHKDRVSMVBOKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2S/c1-20(2)26-15-11-28-17(16(15)27-20)14-10-24-19-18(22-6-7-25(14)19)23-9-12-4-3-5-13(21)8-12/h3-8,10-11H,9H2,1-2H3,(H,22,23).
What are the key properties of N-[(3-chlorophenyl)methyl]-3-(2,2-dimethylthieno[3,4-d][1,3]dioxol-4-yl)imidazo[1,2-a]pyrazin-8-amine?
N-[(3-chlorophenyl)methyl]-3-(2,2-dimethylthieno[3,4-d][1,3]dioxol-4-yl)imidazo[1,2-a]pyrazin-8-amine has a molecular weight of 412.90 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-3-(2,2-dimethylthieno[3,4-d][1,3]dioxol-4-yl)imidazo[1,2-a]pyrazin-8-amine is sourced from PubChem (CID 130227168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).