N-[3-fluoro-4-[6-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-3-hydroxy-1,5-dimethyl-2-phenyl-3H-pyrazole-4-carboxamide

C32H32FN7O4 — CID 141495311

IUPACN-[3-fluoro-4-[6-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-3-hydroxy-1,5-dimethyl-2-phenyl-3H-pyrazole-4-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Oc3cc(Nc4cccc(N5CCOCC5)c4)ncn3)c(F)c2)C(O)N(c2ccccc2)N1C
InChIInChI=1S/C32H32FN7O4/c1-21-30(32(42)40(38(21)2)24-8-4-3-5-9-24)31(41)37-23-11-12-27(26(33)18-23)44-29-19-28(34-20-35-29)36-22-7-6-10-25(17-22)39-13-15-43-16-14-39/h3-12,17-20,32,42H,13-16H2,1-2H3,(H,37,41)(H,34,35,36)
InChIKeySKIBMGBDTNMVMC-UHFFFAOYSA-N
MW597.65 g/mol
LogP4.89
Rot. Bonds8

About N-[3-fluoro-4-[6-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-3-hydroxy-1,5-dimethyl-2-phenyl-3H-pyrazole-4-carboxamide

N-[3-fluoro-4-[6-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-3-hydroxy-1,5-dimethyl-2-phenyl-3H-pyrazole-4-carboxamide (PubChem CID 141495311) has the molecular formula C32H32FN7O4 and a molecular weight of 597.65 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-3-hydroxy-1,5-dimethyl-2-phenyl-3H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[6-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-3-hydroxy-1,5-dimethyl-2-phenyl-3H-pyrazole-4-carboxamide
PubChem CID141495311
Molecular FormulaC32H32FN7O4
Molecular Weight597.65 g/mol
Exact Mass597.25
IUPAC NameN-[3-fluoro-4-[6-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-3-hydroxy-1,5-dimethyl-2-phenyl-3H-pyrazole-4-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Oc3cc(Nc4cccc(N5CCOCC5)c4)ncn3)c(F)c2)C(O)N(c2ccccc2)N1C
InChIInChI=1S/C32H32FN7O4/c1-21-30(32(42)40(38(21)2)24-8-4-3-5-9-24)31(41)37-23-11-12-27(26(33)18-23)44-29-19-28(34-20-35-29)36-22-7-6-10-25(17-22)39-13-15-43-16-14-39/h3-12,17-20,32,42H,13-16H2,1-2H3,(H,37,41)(H,34,35,36)
InChIKeySKIBMGBDTNMVMC-UHFFFAOYSA-N
XLogP4.89
TPSA115.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.65
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[6-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-3-hydroxy-1,5-dimethyl-2-phenyl-3H-pyrazole-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-[6-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-3-hydroxy-1,5-dimethyl-2-phenyl-3H-pyrazole-4-carboxamide (CID 141495311) is N-[3-fluoro-4-[6-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-3-hydroxy-1,5-dimethyl-2-phenyl-3H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[6-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-3-hydroxy-1,5-dimethyl-2-phenyl-3H-pyrazole-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[6-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-3-hydroxy-1,5-dimethyl-2-phenyl-3H-pyrazole-4-carboxamide is CC1=C(C(=O)Nc2ccc(Oc3cc(Nc4cccc(N5CCOCC5)c4)ncn3)c(F)c2)C(O)N(c2ccccc2)N1C.
What is the InChIKey of N-[3-fluoro-4-[6-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-3-hydroxy-1,5-dimethyl-2-phenyl-3H-pyrazole-4-carboxamide?
The InChIKey is SKIBMGBDTNMVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN7O4/c1-21-30(32(42)40(38(21)2)24-8-4-3-5-9-24)31(41)37-23-11-12-27(26(33)18-23)44-29-19-28(34-20-35-29)36-22-7-6-10-25(17-22)39-13-15-43-16-14-39/h3-12,17-20,32,42H,13-16H2,1-2H3,(H,37,41)(H,34,35,36).
What are the key properties of N-[3-fluoro-4-[6-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-3-hydroxy-1,5-dimethyl-2-phenyl-3H-pyrazole-4-carboxamide?
N-[3-fluoro-4-[6-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-3-hydroxy-1,5-dimethyl-2-phenyl-3H-pyrazole-4-carboxamide has a molecular weight of 597.65 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[6-(3-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]-3-hydroxy-1,5-dimethyl-2-phenyl-3H-pyrazole-4-carboxamide is sourced from PubChem (CID 141495311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).