1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-1-one;6-[3-fluoro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]pyrido[3,2-d]pyrimidin-4-amine

C41H46F2N12O3S — CID 157237091

IUPAC1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-1-one;6-[3-fluoro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESCC(C)C(=O)N1CCN(Cc2cc(F)cc(-c3ccc4ncnc(N)c4n3)c2)CC1.CS(=O)(=O)N1CCN(Cc2cc(F)cc(-c3ccc4ncnc(N)c4n3)c2)CC1
InChIInChI=1S/C22H25FN6O.C19H21FN6O2S/c1-14(2)22(30)29-7-5-28(6-8-29)12-15-9-16(11-17(23)10-15)18-3-4-19-20(27-18)21(24)26-13-25-19;1-29(27,28)26-6-4-25(5-7-26)11-13-8-14(10-15(20)9-13)16-2-3-17-18(24-16)19(21)23-12-22-17/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H2,24,25,26);2-3,8-10,12H,4-7,11H2,1H3,(H2,21,22,23)
InChIKeyAUTKRZXICJMDFK-UHFFFAOYSA-N
MW824.96 g/mol
LogP4.20
Rot. Bonds8

About 1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-1-one;6-[3-fluoro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]pyrido[3,2-d]pyrimidin-4-amine

1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-1-one;6-[3-fluoro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 157237091) has the molecular formula C41H46F2N12O3S and a molecular weight of 824.96 g/mol. Its IUPAC name is 1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-1-one;6-[3-fluoro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-1-one;6-[3-fluoro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]pyrido[3,2-d]pyrimidin-4-amine
PubChem CID157237091
Molecular FormulaC41H46F2N12O3S
Molecular Weight824.96 g/mol
Exact Mass824.35
IUPAC Name1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-1-one;6-[3-fluoro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESCC(C)C(=O)N1CCN(Cc2cc(F)cc(-c3ccc4ncnc(N)c4n3)c2)CC1.CS(=O)(=O)N1CCN(Cc2cc(F)cc(-c3ccc4ncnc(N)c4n3)c2)CC1
InChIInChI=1S/C22H25FN6O.C19H21FN6O2S/c1-14(2)22(30)29-7-5-28(6-8-29)12-15-9-16(11-17(23)10-15)18-3-4-19-20(27-18)21(24)26-13-25-19;1-29(27,28)26-6-4-25(5-7-26)11-13-8-14(10-15(20)9-13)16-2-3-17-18(24-16)19(21)23-12-22-17/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H2,24,25,26);2-3,8-10,12H,4-7,11H2,1H3,(H2,21,22,23)
InChIKeyAUTKRZXICJMDFK-UHFFFAOYSA-N
XLogP4.20
TPSA193.55 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.96
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-1-one;6-[3-fluoro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]pyrido[3,2-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-1-one;6-[3-fluoro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]pyrido[3,2-d]pyrimidin-4-amine?
The IUPAC name of 1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-1-one;6-[3-fluoro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]pyrido[3,2-d]pyrimidin-4-amine (CID 157237091) is 1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-1-one;6-[3-fluoro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]pyrido[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-1-one;6-[3-fluoro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]pyrido[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-1-one;6-[3-fluoro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]pyrido[3,2-d]pyrimidin-4-amine is CC(C)C(=O)N1CCN(Cc2cc(F)cc(-c3ccc4ncnc(N)c4n3)c2)CC1.CS(=O)(=O)N1CCN(Cc2cc(F)cc(-c3ccc4ncnc(N)c4n3)c2)CC1.
What is the InChIKey of 1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-1-one;6-[3-fluoro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]pyrido[3,2-d]pyrimidin-4-amine?
The InChIKey is AUTKRZXICJMDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O.C19H21FN6O2S/c1-14(2)22(30)29-7-5-28(6-8-29)12-15-9-16(11-17(23)10-15)18-3-4-19-20(27-18)21(24)26-13-25-19;1-29(27,28)26-6-4-25(5-7-26)11-13-8-14(10-15(20)9-13)16-2-3-17-18(24-16)19(21)23-12-22-17/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H2,24,25,26);2-3,8-10,12H,4-7,11H2,1H3,(H2,21,22,23).
What are the key properties of 1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-1-one;6-[3-fluoro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]pyrido[3,2-d]pyrimidin-4-amine?
1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-1-one;6-[3-fluoro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 824.96 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]-2-methylpropan-1-one;6-[3-fluoro-5-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 157237091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).