6-fluoro-7-(4-methyl-3-pyridinyl)-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine

C22H20FN5O2S — CID 164514641

IUPAC6-fluoro-7-(4-methyl-3-pyridinyl)-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine
SMILESCc1ccncc1-c1cc2nc(Nc3ccc(CS(C)(=O)=O)cc3)ncc2c(N)c1F
InChIInChI=1S/C22H20FN5O2S/c1-13-7-8-25-10-17(13)16-9-19-18(21(24)20(16)23)11-26-22(28-19)27-15-5-3-14(4-6-15)12-31(2,29)30/h3-11H,12,24H2,1-2H3,(H,26,27,28)
InChIKeyJAKKUIRSHGAIBT-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.01
Rot. Bonds5

About 6-fluoro-7-(4-methyl-3-pyridinyl)-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine

6-fluoro-7-(4-methyl-3-pyridinyl)-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine (PubChem CID 164514641) has the molecular formula C22H20FN5O2S and a molecular weight of 437.50 g/mol. Its IUPAC name is 6-fluoro-7-(4-methyl-3-pyridinyl)-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine.

Molecular Properties

Compound Name6-fluoro-7-(4-methyl-3-pyridinyl)-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine
PubChem CID164514641
Molecular FormulaC22H20FN5O2S
Molecular Weight437.50 g/mol
Exact Mass437.13
IUPAC Name6-fluoro-7-(4-methyl-3-pyridinyl)-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine
SMILESCc1ccncc1-c1cc2nc(Nc3ccc(CS(C)(=O)=O)cc3)ncc2c(N)c1F
InChIInChI=1S/C22H20FN5O2S/c1-13-7-8-25-10-17(13)16-9-19-18(21(24)20(16)23)11-26-22(28-19)27-15-5-3-14(4-6-15)12-31(2,29)30/h3-11H,12,24H2,1-2H3,(H,26,27,28)
InChIKeyJAKKUIRSHGAIBT-UHFFFAOYSA-N
XLogP4.01
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-(4-methyl-3-pyridinyl)-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine?
The IUPAC name of 6-fluoro-7-(4-methyl-3-pyridinyl)-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine (CID 164514641) is 6-fluoro-7-(4-methyl-3-pyridinyl)-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine.
What is the SMILES notation for 6-fluoro-7-(4-methyl-3-pyridinyl)-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine?
The canonical SMILES for 6-fluoro-7-(4-methyl-3-pyridinyl)-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine is Cc1ccncc1-c1cc2nc(Nc3ccc(CS(C)(=O)=O)cc3)ncc2c(N)c1F.
What is the InChIKey of 6-fluoro-7-(4-methyl-3-pyridinyl)-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine?
The InChIKey is JAKKUIRSHGAIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2S/c1-13-7-8-25-10-17(13)16-9-19-18(21(24)20(16)23)11-26-22(28-19)27-15-5-3-14(4-6-15)12-31(2,29)30/h3-11H,12,24H2,1-2H3,(H,26,27,28).
What are the key properties of 6-fluoro-7-(4-methyl-3-pyridinyl)-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine?
6-fluoro-7-(4-methyl-3-pyridinyl)-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine has a molecular weight of 437.50 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-(4-methyl-3-pyridinyl)-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine is sourced from PubChem (CID 164514641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).