2-[(1R)-1-(5-fluoro-2-pyridinyl)-2-methylsulfonylethyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine

C20H19FN6O2S — CID 66613681

IUPAC2-[(1R)-1-(5-fluoro-2-pyridinyl)-2-methylsulfonylethyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
SMILESCc1cc(Nc2nc([C@H](CS(C)(=O)=O)c3ccc(F)cn3)nc3ccccc23)n[nH]1
InChIInChI=1S/C20H19FN6O2S/c1-12-9-18(27-26-12)24-19-14-5-3-4-6-17(14)23-20(25-19)15(11-30(2,28)29)16-8-7-13(21)10-22-16/h3-10,15H,11H2,1-2H3,(H2,23,24,25,26,27)/t15-/m1/s1
InChIKeyMDNFROLUSPFKFC-OAHLLOKOSA-N
MW426.48 g/mol
LogP3.12
Rot. Bonds6

About 2-[(1R)-1-(5-fluoro-2-pyridinyl)-2-methylsulfonylethyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine

2-[(1R)-1-(5-fluoro-2-pyridinyl)-2-methylsulfonylethyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine (PubChem CID 66613681) has the molecular formula C20H19FN6O2S and a molecular weight of 426.48 g/mol. Its IUPAC name is 2-[(1R)-1-(5-fluoro-2-pyridinyl)-2-methylsulfonylethyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine.

Molecular Properties

Compound Name2-[(1R)-1-(5-fluoro-2-pyridinyl)-2-methylsulfonylethyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
PubChem CID66613681
Molecular FormulaC20H19FN6O2S
Molecular Weight426.48 g/mol
Exact Mass426.13
IUPAC Name2-[(1R)-1-(5-fluoro-2-pyridinyl)-2-methylsulfonylethyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
SMILESCc1cc(Nc2nc([C@H](CS(C)(=O)=O)c3ccc(F)cn3)nc3ccccc23)n[nH]1
InChIInChI=1S/C20H19FN6O2S/c1-12-9-18(27-26-12)24-19-14-5-3-4-6-17(14)23-20(25-19)15(11-30(2,28)29)16-8-7-13(21)10-22-16/h3-10,15H,11H2,1-2H3,(H2,23,24,25,26,27)/t15-/m1/s1
InChIKeyMDNFROLUSPFKFC-OAHLLOKOSA-N
XLogP3.12
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(5-fluoro-2-pyridinyl)-2-methylsulfonylethyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine?
The IUPAC name of 2-[(1R)-1-(5-fluoro-2-pyridinyl)-2-methylsulfonylethyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine (CID 66613681) is 2-[(1R)-1-(5-fluoro-2-pyridinyl)-2-methylsulfonylethyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine.
What is the SMILES notation for 2-[(1R)-1-(5-fluoro-2-pyridinyl)-2-methylsulfonylethyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine?
The canonical SMILES for 2-[(1R)-1-(5-fluoro-2-pyridinyl)-2-methylsulfonylethyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine is Cc1cc(Nc2nc([C@H](CS(C)(=O)=O)c3ccc(F)cn3)nc3ccccc23)n[nH]1.
What is the InChIKey of 2-[(1R)-1-(5-fluoro-2-pyridinyl)-2-methylsulfonylethyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine?
The InChIKey is MDNFROLUSPFKFC-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H19FN6O2S/c1-12-9-18(27-26-12)24-19-14-5-3-4-6-17(14)23-20(25-19)15(11-30(2,28)29)16-8-7-13(21)10-22-16/h3-10,15H,11H2,1-2H3,(H2,23,24,25,26,27)/t15-/m1/s1.
What are the key properties of 2-[(1R)-1-(5-fluoro-2-pyridinyl)-2-methylsulfonylethyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine?
2-[(1R)-1-(5-fluoro-2-pyridinyl)-2-methylsulfonylethyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine has a molecular weight of 426.48 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(5-fluoro-2-pyridinyl)-2-methylsulfonylethyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine is sourced from PubChem (CID 66613681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).