2-anilino-5-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(morpholine-4-carbonyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one

C42H36FN7O5 — CID 68512127

IUPAC2-anilino-5-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(morpholine-4-carbonyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one
SMILESCOc1ccc(Cn2nc(-c3ccc(C(=O)N4CCOCC4)cc3)c3c(Oc4ccc(-c5cnc(Nc6ccccc6)n(C)c5=O)cc4F)ccnc32)cc1
InChIInChI=1S/C42H36FN7O5/c1-48-41(52)33(25-45-42(48)46-31-6-4-3-5-7-31)30-14-17-35(34(43)24-30)55-36-18-19-44-39-37(36)38(47-50(39)26-27-8-15-32(53-2)16-9-27)28-10-12-29(13-11-28)40(51)49-20-22-54-23-21-49/h3-19,24-25H,20-23,26H2,1-2H3,(H,45,46)
InChIKeyMIRFUIMJCQODCQ-UHFFFAOYSA-N
MW737.79 g/mol
LogP7.06
Rot. Bonds10

About 2-anilino-5-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(morpholine-4-carbonyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one

2-anilino-5-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(morpholine-4-carbonyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one (PubChem CID 68512127) has the molecular formula C42H36FN7O5 and a molecular weight of 737.79 g/mol. Its IUPAC name is 2-anilino-5-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(morpholine-4-carbonyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-anilino-5-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(morpholine-4-carbonyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one
PubChem CID68512127
Molecular FormulaC42H36FN7O5
Molecular Weight737.79 g/mol
Exact Mass737.28
IUPAC Name2-anilino-5-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(morpholine-4-carbonyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one
SMILESCOc1ccc(Cn2nc(-c3ccc(C(=O)N4CCOCC4)cc3)c3c(Oc4ccc(-c5cnc(Nc6ccccc6)n(C)c5=O)cc4F)ccnc32)cc1
InChIInChI=1S/C42H36FN7O5/c1-48-41(52)33(25-45-42(48)46-31-6-4-3-5-7-31)30-14-17-35(34(43)24-30)55-36-18-19-44-39-37(36)38(47-50(39)26-27-8-15-32(53-2)16-9-27)28-10-12-29(13-11-28)40(51)49-20-22-54-23-21-49/h3-19,24-25H,20-23,26H2,1-2H3,(H,45,46)
InChIKeyMIRFUIMJCQODCQ-UHFFFAOYSA-N
XLogP7.06
TPSA125.63 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.79
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-5-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(morpholine-4-carbonyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one?
The IUPAC name of 2-anilino-5-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(morpholine-4-carbonyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one (CID 68512127) is 2-anilino-5-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(morpholine-4-carbonyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-anilino-5-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(morpholine-4-carbonyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 2-anilino-5-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(morpholine-4-carbonyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one is COc1ccc(Cn2nc(-c3ccc(C(=O)N4CCOCC4)cc3)c3c(Oc4ccc(-c5cnc(Nc6ccccc6)n(C)c5=O)cc4F)ccnc32)cc1.
What is the InChIKey of 2-anilino-5-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(morpholine-4-carbonyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one?
The InChIKey is MIRFUIMJCQODCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36FN7O5/c1-48-41(52)33(25-45-42(48)46-31-6-4-3-5-7-31)30-14-17-35(34(43)24-30)55-36-18-19-44-39-37(36)38(47-50(39)26-27-8-15-32(53-2)16-9-27)28-10-12-29(13-11-28)40(51)49-20-22-54-23-21-49/h3-19,24-25H,20-23,26H2,1-2H3,(H,45,46).
What are the key properties of 2-anilino-5-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(morpholine-4-carbonyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one?
2-anilino-5-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(morpholine-4-carbonyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one has a molecular weight of 737.79 g/mol, XLogP of 7.06, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-5-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(morpholine-4-carbonyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 68512127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).