4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine

C19H22ClFN8O2S — CID 19709104

IUPAC4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESCS(=O)(=O)N1CCN(CCNc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C19H22ClFN8O2S/c1-32(30,31)29-8-6-28(7-9-29)5-4-22-19-23-11-16-17(27-19)18(25-12-24-16)26-13-2-3-15(21)14(20)10-13/h2-3,10-12H,4-9H2,1H3,(H,22,23,27)(H,24,25,26)
InChIKeyQGHUMEQJMKMCGK-UHFFFAOYSA-N
MW480.96 g/mol
LogP1.95
Rot. Bonds7

About 4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine

4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 19709104) has the molecular formula C19H22ClFN8O2S and a molecular weight of 480.96 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
PubChem CID19709104
Molecular FormulaC19H22ClFN8O2S
Molecular Weight480.96 g/mol
Exact Mass480.13
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESCS(=O)(=O)N1CCN(CCNc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C19H22ClFN8O2S/c1-32(30,31)29-8-6-28(7-9-29)5-4-22-19-23-11-16-17(27-19)18(25-12-24-16)26-13-2-3-15(21)14(20)10-13/h2-3,10-12H,4-9H2,1H3,(H,22,23,27)(H,24,25,26)
InChIKeyQGHUMEQJMKMCGK-UHFFFAOYSA-N
XLogP1.95
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.96
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine (CID 19709104) is 4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine is CS(=O)(=O)N1CCN(CCNc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is QGHUMEQJMKMCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN8O2S/c1-32(30,31)29-8-6-28(7-9-29)5-4-22-19-23-11-16-17(27-19)18(25-12-24-16)26-13-2-3-15(21)14(20)10-13/h2-3,10-12H,4-9H2,1H3,(H,22,23,27)(H,24,25,26).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?
4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 480.96 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-fluorophenyl)-6-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]pyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 19709104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).