[5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone

C21H26N6OS — CID 42406160

IUPAC[5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCc1cnc(-n2ncc(C(=O)N3CCN(C(C)C)CC3)c2C)nc1-c1cccs1
InChIInChI=1S/C21H26N6OS/c1-14(2)25-7-9-26(10-8-25)20(28)17-13-23-27(16(17)4)21-22-12-15(3)19(24-21)18-6-5-11-29-18/h5-6,11-14H,7-10H2,1-4H3
InChIKeyQVGPLURRDKGYDC-UHFFFAOYSA-N
MW410.55 g/mol
LogP3.17
Rot. Bonds4

About [5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone

[5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 42406160) has the molecular formula C21H26N6OS and a molecular weight of 410.55 g/mol. Its IUPAC name is [5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID42406160
Molecular FormulaC21H26N6OS
Molecular Weight410.55 g/mol
Exact Mass410.19
IUPAC Name[5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCc1cnc(-n2ncc(C(=O)N3CCN(C(C)C)CC3)c2C)nc1-c1cccs1
InChIInChI=1S/C21H26N6OS/c1-14(2)25-7-9-26(10-8-25)20(28)17-13-23-27(16(17)4)21-22-12-15(3)19(24-21)18-6-5-11-29-18/h5-6,11-14H,7-10H2,1-4H3
InChIKeyQVGPLURRDKGYDC-UHFFFAOYSA-N
XLogP3.17
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 42406160) is [5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone is Cc1cnc(-n2ncc(C(=O)N3CCN(C(C)C)CC3)c2C)nc1-c1cccs1.
What is the InChIKey of [5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is QVGPLURRDKGYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6OS/c1-14(2)25-7-9-26(10-8-25)20(28)17-13-23-27(16(17)4)21-22-12-15(3)19(24-21)18-6-5-11-29-18/h5-6,11-14H,7-10H2,1-4H3.
What are the key properties of [5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 410.55 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 42406160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).