[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C20H29N7O3S — CID 56764970

IUPAC[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCc1cc(C)n(-c2cc(N3CCCC(C(=O)N4CCN(S(C)(=O)=O)CC4)C3)ncn2)n1
InChIInChI=1S/C20H29N7O3S/c1-15-11-16(2)27(23-15)19-12-18(21-14-22-19)25-6-4-5-17(13-25)20(28)24-7-9-26(10-8-24)31(3,29)30/h11-12,14,17H,4-10,13H2,1-3H3
InChIKeyQNXALQZYNRFBEI-UHFFFAOYSA-N
MW447.57 g/mol
LogP0.60
Rot. Bonds4

About [1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 56764970) has the molecular formula C20H29N7O3S and a molecular weight of 447.57 g/mol. Its IUPAC name is [1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID56764970
Molecular FormulaC20H29N7O3S
Molecular Weight447.57 g/mol
Exact Mass447.21
IUPAC Name[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCc1cc(C)n(-c2cc(N3CCCC(C(=O)N4CCN(S(C)(=O)=O)CC4)C3)ncn2)n1
InChIInChI=1S/C20H29N7O3S/c1-15-11-16(2)27(23-15)19-12-18(21-14-22-19)25-6-4-5-17(13-25)20(28)24-7-9-26(10-8-24)31(3,29)30/h11-12,14,17H,4-10,13H2,1-3H3
InChIKeyQNXALQZYNRFBEI-UHFFFAOYSA-N
XLogP0.60
TPSA104.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 56764970) is [1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is Cc1cc(C)n(-c2cc(N3CCCC(C(=O)N4CCN(S(C)(=O)=O)CC4)C3)ncn2)n1.
What is the InChIKey of [1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is QNXALQZYNRFBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O3S/c1-15-11-16(2)27(23-15)19-12-18(21-14-22-19)25-6-4-5-17(13-25)20(28)24-7-9-26(10-8-24)31(3,29)30/h11-12,14,17H,4-10,13H2,1-3H3.
What are the key properties of [1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 447.57 g/mol, XLogP of 0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 56764970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).