8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(3R)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one

C23H23ClFN7O2 — CID 170711758

IUPAC8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(3R)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(-c3ccc(Cl)cc3F)nc(N3CCC[C@@H](Oc4cnn(C)c4)C3)nc2c(=O)n1C
InChIInChI=1S/C23H23ClFN7O2/c1-13-27-20-19(17-7-6-14(24)9-18(17)25)28-23(29-21(20)22(33)31(13)3)32-8-4-5-15(12-32)34-16-10-26-30(2)11-16/h6-7,9-11,15H,4-5,8,12H2,1-3H3/t15-/m1/s1
InChIKeyDTLMYUBXTPVPDU-OAHLLOKOSA-N
MW483.94 g/mol
LogP3.27
Rot. Bonds4

About 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(3R)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one

8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(3R)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one (PubChem CID 170711758) has the molecular formula C23H23ClFN7O2 and a molecular weight of 483.94 g/mol. Its IUPAC name is 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(3R)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(3R)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one
PubChem CID170711758
Molecular FormulaC23H23ClFN7O2
Molecular Weight483.94 g/mol
Exact Mass483.16
IUPAC Name8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(3R)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(-c3ccc(Cl)cc3F)nc(N3CCC[C@@H](Oc4cnn(C)c4)C3)nc2c(=O)n1C
InChIInChI=1S/C23H23ClFN7O2/c1-13-27-20-19(17-7-6-14(24)9-18(17)25)28-23(29-21(20)22(33)31(13)3)32-8-4-5-15(12-32)34-16-10-26-30(2)11-16/h6-7,9-11,15H,4-5,8,12H2,1-3H3/t15-/m1/s1
InChIKeyDTLMYUBXTPVPDU-OAHLLOKOSA-N
XLogP3.27
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.94
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(3R)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one with MolForge

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Related Compounds

8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(3S)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one;8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[3-(1-methylpyrazol-4-yl)oxypyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one
CID 170711711
8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[3-(1-methylpyrazol-4-yl)oxypyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one
CID 170711712
8-(4-chloro-2-fluorophenyl)-6-[2-(methoxymethyl)morpholin-4-yl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one
CID 170711713
8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(2R)-2-(1H-pyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one
CID 172611927
8-(4-chloro-2-fluorophenyl)-6-[(2R,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one
CID 168887474
8-(4-chloro-2-fluorophenyl)-6-(2,2-difluoromorpholin-4-yl)-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one;1-methylpyrazole
CID 170711927
8-(2-chloro-4-fluorophenyl)-2,3-dimethyl-6-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one
CID 170711645
tert-butyl 3-[4-[4-[8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-4-oxopyrimido[5,4-d]pyrimidin-6-yl]morpholin-2-yl]pyrazol-1-yl]azetidine-1-carboxylate
CID 170711832
8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(2R,6S)-2-methyl-6-(2-methyl-4-pyridinyl)morpholin-4-yl]pyrimido[5,4-d]pyrimidin-4-one
CID 170711597
6-[(6R)-2,2-difluoro-6-(1-methylpyrazol-4-yl)morpholin-4-yl]-8-(2,4-difluorophenyl)-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one
CID 170711707
8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylpyrimido[5,4-d]pyrimidin-4-one
CID 170711453
5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(3S)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]pyrido[4,3-d]pyrimidin-4-one
CID 166830804

Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(3R)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one?
The IUPAC name of 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(3R)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one (CID 170711758) is 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(3R)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(3R)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one?
The canonical SMILES for 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(3R)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one is Cc1nc2c(-c3ccc(Cl)cc3F)nc(N3CCC[C@@H](Oc4cnn(C)c4)C3)nc2c(=O)n1C.
What is the InChIKey of 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(3R)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one?
The InChIKey is DTLMYUBXTPVPDU-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H23ClFN7O2/c1-13-27-20-19(17-7-6-14(24)9-18(17)25)28-23(29-21(20)22(33)31(13)3)32-8-4-5-15(12-32)34-16-10-26-30(2)11-16/h6-7,9-11,15H,4-5,8,12H2,1-3H3/t15-/m1/s1.
What are the key properties of 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(3R)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one?
8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(3R)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one has a molecular weight of 483.94 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloro-2-fluorophenyl)-2,3-dimethyl-6-[(3R)-3-(1-methylpyrazol-4-yl)oxypiperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 170711758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).