N-[3-fluoro-4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

C32H30FN7O4 — CID 164622414

IUPACN-[3-fluoro-4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Oc3ccnc(Nc4cccc(N5CCOCC5)c4)n3)c(F)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C32H30FN7O4/c1-21-29(31(42)40(38(21)2)24-8-4-3-5-9-24)30(41)35-23-11-12-27(26(33)20-23)44-28-13-14-34-32(37-28)36-22-7-6-10-25(19-22)39-15-17-43-18-16-39/h3-14,19-20H,15-18H2,1-2H3,(H,35,41)(H,34,36,37)
InChIKeyVHIUJGGMDZJHML-UHFFFAOYSA-N
MW595.64 g/mol
LogP5.04
Rot. Bonds8

About N-[3-fluoro-4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide

N-[3-fluoro-4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (PubChem CID 164622414) has the molecular formula C32H30FN7O4 and a molecular weight of 595.64 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
PubChem CID164622414
Molecular FormulaC32H30FN7O4
Molecular Weight595.64 g/mol
Exact Mass595.23
IUPAC NameN-[3-fluoro-4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Oc3ccnc(Nc4cccc(N5CCOCC5)c4)n3)c(F)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C32H30FN7O4/c1-21-29(31(42)40(38(21)2)24-8-4-3-5-9-24)30(41)35-23-11-12-27(26(33)20-23)44-28-13-14-34-32(37-28)36-22-7-6-10-25(19-22)39-15-17-43-18-16-39/h3-14,19-20H,15-18H2,1-2H3,(H,35,41)(H,34,36,37)
InChIKeyVHIUJGGMDZJHML-UHFFFAOYSA-N
XLogP5.04
TPSA115.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.64
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide (CID 164622414) is N-[3-fluoro-4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(Oc3ccnc(Nc4cccc(N5CCOCC5)c4)n3)c(F)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-[3-fluoro-4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
The InChIKey is VHIUJGGMDZJHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN7O4/c1-21-29(31(42)40(38(21)2)24-8-4-3-5-9-24)30(41)35-23-11-12-27(26(33)20-23)44-28-13-14-34-32(37-28)36-22-7-6-10-25(19-22)39-15-17-43-18-16-39/h3-14,19-20H,15-18H2,1-2H3,(H,35,41)(H,34,36,37).
What are the key properties of N-[3-fluoro-4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide?
N-[3-fluoro-4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide has a molecular weight of 595.64 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 164622414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).