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

C18H19ClFN7O2S — CID 19708965

IUPAC4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylsulfonylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESCS(=O)(=O)N1CCCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)C1
InChIInChI=1S/C18H19ClFN7O2S/c1-30(28,29)27-6-2-3-12(9-27)25-18-21-8-15-16(26-18)17(23-10-22-15)24-11-4-5-14(20)13(19)7-11/h4-5,7-8,10,12H,2-3,6,9H2,1H3,(H,21,25,26)(H,22,23,24)
InChIKeyCCJDNSXJGBXFLX-UHFFFAOYSA-N
MW451.92 g/mol
LogP2.79
Rot. Bonds5

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

4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylsulfonylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 19708965) has the molecular formula C18H19ClFN7O2S and a molecular weight of 451.92 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylsulfonylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylsulfonylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
PubChem CID19708965
Molecular FormulaC18H19ClFN7O2S
Molecular Weight451.92 g/mol
Exact Mass451.10
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylsulfonylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESCS(=O)(=O)N1CCCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)C1
InChIInChI=1S/C18H19ClFN7O2S/c1-30(28,29)27-6-2-3-12(9-27)25-18-21-8-15-16(26-18)17(23-10-22-15)24-11-4-5-14(20)13(19)7-11/h4-5,7-8,10,12H,2-3,6,9H2,1H3,(H,21,25,26)(H,22,23,24)
InChIKeyCCJDNSXJGBXFLX-UHFFFAOYSA-N
XLogP2.79
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.92
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylsulfonylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylsulfonylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine (CID 19708965) is 4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylsulfonylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylsulfonylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylsulfonylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine is CS(=O)(=O)N1CCCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)C1.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylsulfonylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is CCJDNSXJGBXFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN7O2S/c1-30(28,29)27-6-2-3-12(9-27)25-18-21-8-15-16(26-18)17(23-10-22-15)24-11-4-5-14(20)13(19)7-11/h4-5,7-8,10,12H,2-3,6,9H2,1H3,(H,21,25,26)(H,22,23,24).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylsulfonylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine?
4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylsulfonylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 451.92 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylsulfonylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 19708965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).