[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone

C27H30N6O4S — CID 58065509

IUPAC[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOC[C@H](C)Oc1cc(Oc2cnc(C(=O)N3CCN(C)CC3)cn2)cc(-c2ccc(-c3nccs3)[nH]2)c1
InChIInChI=1S/C27H30N6O4S/c1-18(17-35-3)36-20-12-19(22-4-5-23(31-22)26-28-6-11-38-26)13-21(14-20)37-25-16-29-24(15-30-25)27(34)33-9-7-32(2)8-10-33/h4-6,11-16,18,31H,7-10,17H2,1-3H3/t18-/m0/s1
InChIKeyORUJQDQOXFCXAI-SFHVURJKSA-N
MW534.64 g/mol
LogP4.19
Rot. Bonds9

About [5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone

[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 58065509) has the molecular formula C27H30N6O4S and a molecular weight of 534.64 g/mol. Its IUPAC name is [5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID58065509
Molecular FormulaC27H30N6O4S
Molecular Weight534.64 g/mol
Exact Mass534.20
IUPAC Name[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOC[C@H](C)Oc1cc(Oc2cnc(C(=O)N3CCN(C)CC3)cn2)cc(-c2ccc(-c3nccs3)[nH]2)c1
InChIInChI=1S/C27H30N6O4S/c1-18(17-35-3)36-20-12-19(22-4-5-23(31-22)26-28-6-11-38-26)13-21(14-20)37-25-16-29-24(15-30-25)27(34)33-9-7-32(2)8-10-33/h4-6,11-16,18,31H,7-10,17H2,1-3H3/t18-/m0/s1
InChIKeyORUJQDQOXFCXAI-SFHVURJKSA-N
XLogP4.19
TPSA105.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 58065509) is [5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone is COC[C@H](C)Oc1cc(Oc2cnc(C(=O)N3CCN(C)CC3)cn2)cc(-c2ccc(-c3nccs3)[nH]2)c1.
What is the InChIKey of [5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is ORUJQDQOXFCXAI-SFHVURJKSA-N. The full InChI is InChI=1S/C27H30N6O4S/c1-18(17-35-3)36-20-12-19(22-4-5-23(31-22)26-28-6-11-38-26)13-21(14-20)37-25-16-29-24(15-30-25)27(34)33-9-7-32(2)8-10-33/h4-6,11-16,18,31H,7-10,17H2,1-3H3/t18-/m0/s1.
What are the key properties of [5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone?
[5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 534.64 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy]pyrazin-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 58065509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).