[1-[5-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-morpholin-4-ylmethanone

C22H22N6O2S — CID 144998554

IUPAC[1-[5-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-morpholin-4-ylmethanone
SMILESCSc1cn(-c2ncc(-c3ccn(C)n3)cn2)c2cc(C(=O)N3CCOCC3)ccc12
InChIInChI=1S/C22H22N6O2S/c1-26-6-5-18(25-26)16-12-23-22(24-13-16)28-14-20(31-2)17-4-3-15(11-19(17)28)21(29)27-7-9-30-10-8-27/h3-6,11-14H,7-10H2,1-2H3
InChIKeyZHFIJJNDCXEUDC-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.02
Rot. Bonds4

About [1-[5-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-morpholin-4-ylmethanone

[1-[5-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-morpholin-4-ylmethanone (PubChem CID 144998554) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is [1-[5-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[5-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-morpholin-4-ylmethanone
PubChem CID144998554
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC Name[1-[5-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-morpholin-4-ylmethanone
SMILESCSc1cn(-c2ncc(-c3ccn(C)n3)cn2)c2cc(C(=O)N3CCOCC3)ccc12
InChIInChI=1S/C22H22N6O2S/c1-26-6-5-18(25-26)16-12-23-22(24-13-16)28-14-20(31-2)17-4-3-15(11-19(17)28)21(29)27-7-9-30-10-8-27/h3-6,11-14H,7-10H2,1-2H3
InChIKeyZHFIJJNDCXEUDC-UHFFFAOYSA-N
XLogP3.02
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-[5-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-morpholin-4-ylmethanone (CID 144998554) is [1-[5-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-[5-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-[5-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-morpholin-4-ylmethanone is CSc1cn(-c2ncc(-c3ccn(C)n3)cn2)c2cc(C(=O)N3CCOCC3)ccc12.
What is the InChIKey of [1-[5-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-morpholin-4-ylmethanone?
The InChIKey is ZHFIJJNDCXEUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-26-6-5-18(25-26)16-12-23-22(24-13-16)28-14-20(31-2)17-4-3-15(11-19(17)28)21(29)27-7-9-30-10-8-27/h3-6,11-14H,7-10H2,1-2H3.
What are the key properties of [1-[5-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-morpholin-4-ylmethanone?
[1-[5-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-morpholin-4-ylmethanone has a molecular weight of 434.53 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-3-methylsulfanylindol-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 144998554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).