4-[4-[[5-chloro-4-(3-chloro-1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholin-3-one

C22H22Cl2FN7O2 — CID 178013180

IUPAC4-[4-[[5-chloro-4-(3-chloro-1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholin-3-one
SMILESO=C1COCCN1c1ccc(Nc2ncc(Cl)c(-c3cn(C4CCNCC4)nc3Cl)n2)cc1F
InChIInChI=1S/C22H22Cl2FN7O2/c23-16-10-27-22(28-13-1-2-18(17(25)9-13)31-7-8-34-12-19(31)33)29-20(16)15-11-32(30-21(15)24)14-3-5-26-6-4-14/h1-2,9-11,14,26H,3-8,12H2,(H,27,28,29)
InChIKeyQOLGVGADECPYOH-UHFFFAOYSA-N
MW506.37 g/mol
LogP3.82
Rot. Bonds5

About 4-[4-[[5-chloro-4-(3-chloro-1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholin-3-one

4-[4-[[5-chloro-4-(3-chloro-1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholin-3-one (PubChem CID 178013180) has the molecular formula C22H22Cl2FN7O2 and a molecular weight of 506.37 g/mol. Its IUPAC name is 4-[4-[[5-chloro-4-(3-chloro-1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholin-3-one.

Molecular Properties

Compound Name4-[4-[[5-chloro-4-(3-chloro-1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholin-3-one
PubChem CID178013180
Molecular FormulaC22H22Cl2FN7O2
Molecular Weight506.37 g/mol
Exact Mass505.12
IUPAC Name4-[4-[[5-chloro-4-(3-chloro-1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholin-3-one
SMILESO=C1COCCN1c1ccc(Nc2ncc(Cl)c(-c3cn(C4CCNCC4)nc3Cl)n2)cc1F
InChIInChI=1S/C22H22Cl2FN7O2/c23-16-10-27-22(28-13-1-2-18(17(25)9-13)31-7-8-34-12-19(31)33)29-20(16)15-11-32(30-21(15)24)14-3-5-26-6-4-14/h1-2,9-11,14,26H,3-8,12H2,(H,27,28,29)
InChIKeyQOLGVGADECPYOH-UHFFFAOYSA-N
XLogP3.82
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.37
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-chloro-4-(3-chloro-1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholin-3-one?
The IUPAC name of 4-[4-[[5-chloro-4-(3-chloro-1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholin-3-one (CID 178013180) is 4-[4-[[5-chloro-4-(3-chloro-1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholin-3-one.
What is the SMILES notation for 4-[4-[[5-chloro-4-(3-chloro-1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholin-3-one?
The canonical SMILES for 4-[4-[[5-chloro-4-(3-chloro-1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholin-3-one is O=C1COCCN1c1ccc(Nc2ncc(Cl)c(-c3cn(C4CCNCC4)nc3Cl)n2)cc1F.
What is the InChIKey of 4-[4-[[5-chloro-4-(3-chloro-1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholin-3-one?
The InChIKey is QOLGVGADECPYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2FN7O2/c23-16-10-27-22(28-13-1-2-18(17(25)9-13)31-7-8-34-12-19(31)33)29-20(16)15-11-32(30-21(15)24)14-3-5-26-6-4-14/h1-2,9-11,14,26H,3-8,12H2,(H,27,28,29).
What are the key properties of 4-[4-[[5-chloro-4-(3-chloro-1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholin-3-one?
4-[4-[[5-chloro-4-(3-chloro-1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholin-3-one has a molecular weight of 506.37 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-chloro-4-(3-chloro-1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholin-3-one is sourced from PubChem (CID 178013180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).