6-[3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-5-fluorophenyl]pyrido[3,2-d]pyrimidin-4-amine

C19H20FN5O2S — CID 72704341

IUPAC6-[3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-5-fluorophenyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESCN(Cc1cc(F)cc(-c2ccc3ncnc(N)c3n2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H20FN5O2S/c1-25(15-4-5-28(26,27)10-15)9-12-6-13(8-14(20)7-12)16-2-3-17-18(24-16)19(21)23-11-22-17/h2-3,6-8,11,15H,4-5,9-10H2,1H3,(H2,21,22,23)
InChIKeyPQHMXPZRKRJMHJ-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.03
Rot. Bonds4

About 6-[3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-5-fluorophenyl]pyrido[3,2-d]pyrimidin-4-amine

6-[3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-5-fluorophenyl]pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 72704341) has the molecular formula C19H20FN5O2S and a molecular weight of 401.47 g/mol. Its IUPAC name is 6-[3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-5-fluorophenyl]pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-5-fluorophenyl]pyrido[3,2-d]pyrimidin-4-amine
PubChem CID72704341
Molecular FormulaC19H20FN5O2S
Molecular Weight401.47 g/mol
Exact Mass401.13
IUPAC Name6-[3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-5-fluorophenyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESCN(Cc1cc(F)cc(-c2ccc3ncnc(N)c3n2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H20FN5O2S/c1-25(15-4-5-28(26,27)10-15)9-12-6-13(8-14(20)7-12)16-2-3-17-18(24-16)19(21)23-11-22-17/h2-3,6-8,11,15H,4-5,9-10H2,1H3,(H2,21,22,23)
InChIKeyPQHMXPZRKRJMHJ-UHFFFAOYSA-N
XLogP2.03
TPSA102.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-5-fluorophenyl]pyrido[3,2-d]pyrimidin-4-amine?
The IUPAC name of 6-[3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-5-fluorophenyl]pyrido[3,2-d]pyrimidin-4-amine (CID 72704341) is 6-[3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-5-fluorophenyl]pyrido[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-5-fluorophenyl]pyrido[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 6-[3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-5-fluorophenyl]pyrido[3,2-d]pyrimidin-4-amine is CN(Cc1cc(F)cc(-c2ccc3ncnc(N)c3n2)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 6-[3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-5-fluorophenyl]pyrido[3,2-d]pyrimidin-4-amine?
The InChIKey is PQHMXPZRKRJMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O2S/c1-25(15-4-5-28(26,27)10-15)9-12-6-13(8-14(20)7-12)16-2-3-17-18(24-16)19(21)23-11-22-17/h2-3,6-8,11,15H,4-5,9-10H2,1H3,(H2,21,22,23).
What are the key properties of 6-[3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-5-fluorophenyl]pyrido[3,2-d]pyrimidin-4-amine?
6-[3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-5-fluorophenyl]pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 401.47 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-5-fluorophenyl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 72704341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).