2-[3-(4-methylpiperazin-1-yl)phenyl]-2-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]acetonitrile

C29H28N6O3S — CID 162477323

IUPAC2-[3-(4-methylpiperazin-1-yl)phenyl]-2-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]acetonitrile
SMILESCN1CCN(c2cccc(C(C#N)c3cc4c(cn3)CN(S(=O)(=O)c3ccc(-c5ncco5)cc3)C4)c2)CC1
InChIInChI=1S/C29H28N6O3S/c1-33-10-12-34(13-11-33)25-4-2-3-22(15-25)27(17-30)28-16-23-19-35(20-24(23)18-32-28)39(36,37)26-7-5-21(6-8-26)29-31-9-14-38-29/h2-9,14-16,18,27H,10-13,19-20H2,1H3
InChIKeySDIALZSNXHFCHT-UHFFFAOYSA-N
MW540.65 g/mol
LogP3.85
Rot. Bonds6

About 2-[3-(4-methylpiperazin-1-yl)phenyl]-2-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]acetonitrile

2-[3-(4-methylpiperazin-1-yl)phenyl]-2-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]acetonitrile (PubChem CID 162477323) has the molecular formula C29H28N6O3S and a molecular weight of 540.65 g/mol. Its IUPAC name is 2-[3-(4-methylpiperazin-1-yl)phenyl]-2-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(4-methylpiperazin-1-yl)phenyl]-2-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]acetonitrile
PubChem CID162477323
Molecular FormulaC29H28N6O3S
Molecular Weight540.65 g/mol
Exact Mass540.19
IUPAC Name2-[3-(4-methylpiperazin-1-yl)phenyl]-2-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]acetonitrile
SMILESCN1CCN(c2cccc(C(C#N)c3cc4c(cn3)CN(S(=O)(=O)c3ccc(-c5ncco5)cc3)C4)c2)CC1
InChIInChI=1S/C29H28N6O3S/c1-33-10-12-34(13-11-33)25-4-2-3-22(15-25)27(17-30)28-16-23-19-35(20-24(23)18-32-28)39(36,37)26-7-5-21(6-8-26)29-31-9-14-38-29/h2-9,14-16,18,27H,10-13,19-20H2,1H3
InChIKeySDIALZSNXHFCHT-UHFFFAOYSA-N
XLogP3.85
TPSA106.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.65
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[3-(4-methylpiperazin-1-yl)phenyl]-2-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylpiperazin-1-yl)phenyl]-2-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]acetonitrile?
The IUPAC name of 2-[3-(4-methylpiperazin-1-yl)phenyl]-2-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]acetonitrile (CID 162477323) is 2-[3-(4-methylpiperazin-1-yl)phenyl]-2-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]acetonitrile.
What is the SMILES notation for 2-[3-(4-methylpiperazin-1-yl)phenyl]-2-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]acetonitrile?
The canonical SMILES for 2-[3-(4-methylpiperazin-1-yl)phenyl]-2-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]acetonitrile is CN1CCN(c2cccc(C(C#N)c3cc4c(cn3)CN(S(=O)(=O)c3ccc(-c5ncco5)cc3)C4)c2)CC1.
What is the InChIKey of 2-[3-(4-methylpiperazin-1-yl)phenyl]-2-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]acetonitrile?
The InChIKey is SDIALZSNXHFCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O3S/c1-33-10-12-34(13-11-33)25-4-2-3-22(15-25)27(17-30)28-16-23-19-35(20-24(23)18-32-28)39(36,37)26-7-5-21(6-8-26)29-31-9-14-38-29/h2-9,14-16,18,27H,10-13,19-20H2,1H3.
What are the key properties of 2-[3-(4-methylpiperazin-1-yl)phenyl]-2-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]acetonitrile?
2-[3-(4-methylpiperazin-1-yl)phenyl]-2-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]acetonitrile has a molecular weight of 540.65 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylpiperazin-1-yl)phenyl]-2-[2-[4-(1,3-oxazol-2-yl)phenyl]sulfonyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]acetonitrile is sourced from PubChem (CID 162477323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).