5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine

C24H28N8O2S — CID 121347733

IUPAC5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CCN(S(C)(=O)=O)CC4)n3)c2)cn1
InChIInChI=1S/C24H28N8O2S/c1-30-15-19(12-26-30)17-5-4-6-18(11-17)23-25-14-22(20-13-27-31(2)16-20)24(29-23)28-21-7-9-32(10-8-21)35(3,33)34/h4-6,11-16,21H,7-10H2,1-3H3,(H,25,28,29)
InChIKeyDNVKFXDCKNKODH-UHFFFAOYSA-N
MW492.61 g/mol
LogP2.78
Rot. Bonds6

About 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine

5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine (PubChem CID 121347733) has the molecular formula C24H28N8O2S and a molecular weight of 492.61 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine
PubChem CID121347733
Molecular FormulaC24H28N8O2S
Molecular Weight492.61 g/mol
Exact Mass492.21
IUPAC Name5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CCN(S(C)(=O)=O)CC4)n3)c2)cn1
InChIInChI=1S/C24H28N8O2S/c1-30-15-19(12-26-30)17-5-4-6-18(11-17)23-25-14-22(20-13-27-31(2)16-20)24(29-23)28-21-7-9-32(10-8-21)35(3,33)34/h4-6,11-16,21H,7-10H2,1-3H3,(H,25,28,29)
InChIKeyDNVKFXDCKNKODH-UHFFFAOYSA-N
XLogP2.78
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine (CID 121347733) is 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CCN(S(C)(=O)=O)CC4)n3)c2)cn1.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine?
The InChIKey is DNVKFXDCKNKODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O2S/c1-30-15-19(12-26-30)17-5-4-6-18(11-17)23-25-14-22(20-13-27-31(2)16-20)24(29-23)28-21-7-9-32(10-8-21)35(3,33)34/h4-6,11-16,21H,7-10H2,1-3H3,(H,25,28,29).
What are the key properties of 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine?
5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine has a molecular weight of 492.61 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 121347733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).