5-cyclopropyl-6-(1-methylimidazol-4-yl)-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-2-methylsulfonylpyrimidin-4-amine

C21H27N7O3S — CID 172557724

IUPAC5-cyclopropyl-6-(1-methylimidazol-4-yl)-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-2-methylsulfonylpyrimidin-4-amine
SMILESCc1cc(Nc2nc(S(C)(=O)=O)nc(-c3cn(C)cn3)c2C2CC2)nn1C1CCCCO1
InChIInChI=1S/C21H27N7O3S/c1-13-10-16(26-28(13)17-6-4-5-9-31-17)23-20-18(14-7-8-14)19(15-11-27(2)12-22-15)24-21(25-20)32(3,29)30/h10-12,14,17H,4-9H2,1-3H3,(H,23,24,25,26)
InChIKeyTXDRHEGECLGQQH-UHFFFAOYSA-N
MW457.56 g/mol
LogP3.11
Rot. Bonds6

About 5-cyclopropyl-6-(1-methylimidazol-4-yl)-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-2-methylsulfonylpyrimidin-4-amine

5-cyclopropyl-6-(1-methylimidazol-4-yl)-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-2-methylsulfonylpyrimidin-4-amine (PubChem CID 172557724) has the molecular formula C21H27N7O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is 5-cyclopropyl-6-(1-methylimidazol-4-yl)-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-2-methylsulfonylpyrimidin-4-amine.

Molecular Properties

Compound Name5-cyclopropyl-6-(1-methylimidazol-4-yl)-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-2-methylsulfonylpyrimidin-4-amine
PubChem CID172557724
Molecular FormulaC21H27N7O3S
Molecular Weight457.56 g/mol
Exact Mass457.19
IUPAC Name5-cyclopropyl-6-(1-methylimidazol-4-yl)-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-2-methylsulfonylpyrimidin-4-amine
SMILESCc1cc(Nc2nc(S(C)(=O)=O)nc(-c3cn(C)cn3)c2C2CC2)nn1C1CCCCO1
InChIInChI=1S/C21H27N7O3S/c1-13-10-16(26-28(13)17-6-4-5-9-31-17)23-20-18(14-7-8-14)19(15-11-27(2)12-22-15)24-21(25-20)32(3,29)30/h10-12,14,17H,4-9H2,1-3H3,(H,23,24,25,26)
InChIKeyTXDRHEGECLGQQH-UHFFFAOYSA-N
XLogP3.11
TPSA116.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-6-(1-methylimidazol-4-yl)-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-2-methylsulfonylpyrimidin-4-amine?
The IUPAC name of 5-cyclopropyl-6-(1-methylimidazol-4-yl)-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-2-methylsulfonylpyrimidin-4-amine (CID 172557724) is 5-cyclopropyl-6-(1-methylimidazol-4-yl)-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-2-methylsulfonylpyrimidin-4-amine.
What is the SMILES notation for 5-cyclopropyl-6-(1-methylimidazol-4-yl)-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-2-methylsulfonylpyrimidin-4-amine?
The canonical SMILES for 5-cyclopropyl-6-(1-methylimidazol-4-yl)-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-2-methylsulfonylpyrimidin-4-amine is Cc1cc(Nc2nc(S(C)(=O)=O)nc(-c3cn(C)cn3)c2C2CC2)nn1C1CCCCO1.
What is the InChIKey of 5-cyclopropyl-6-(1-methylimidazol-4-yl)-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-2-methylsulfonylpyrimidin-4-amine?
The InChIKey is TXDRHEGECLGQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3S/c1-13-10-16(26-28(13)17-6-4-5-9-31-17)23-20-18(14-7-8-14)19(15-11-27(2)12-22-15)24-21(25-20)32(3,29)30/h10-12,14,17H,4-9H2,1-3H3,(H,23,24,25,26).
What are the key properties of 5-cyclopropyl-6-(1-methylimidazol-4-yl)-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-2-methylsulfonylpyrimidin-4-amine?
5-cyclopropyl-6-(1-methylimidazol-4-yl)-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-2-methylsulfonylpyrimidin-4-amine has a molecular weight of 457.56 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-6-(1-methylimidazol-4-yl)-N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]-2-methylsulfonylpyrimidin-4-amine is sourced from PubChem (CID 172557724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).