N-[3-fluoro-4-[7-(3-hydroxy-2-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide

C32H26FN5O4 — CID 135144516

IUPACN-[3-fluoro-4-[7-(3-hydroxy-2-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide
SMILESCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4c3ccn4-c3cccc(O)c3C)c(F)c1)c(C)n2C
InChIInChI=1S/C32H26FN5O4/c1-17-8-10-25-22(14-17)29(40)28(19(3)37(25)4)31(41)36-20-9-11-27(23(33)15-20)42-32-21-12-13-38(30(21)34-16-35-32)24-6-5-7-26(39)18(24)2/h5-16,39H,1-4H3,(H,36,41)
InChIKeyVCVPTDKKPQHBEQ-UHFFFAOYSA-N
MW563.59 g/mol
LogP6.09
Rot. Bonds5

About N-[3-fluoro-4-[7-(3-hydroxy-2-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide

N-[3-fluoro-4-[7-(3-hydroxy-2-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide (PubChem CID 135144516) has the molecular formula C32H26FN5O4 and a molecular weight of 563.59 g/mol. Its IUPAC name is N-[3-fluoro-4-[7-(3-hydroxy-2-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[7-(3-hydroxy-2-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide
PubChem CID135144516
Molecular FormulaC32H26FN5O4
Molecular Weight563.59 g/mol
Exact Mass563.20
IUPAC NameN-[3-fluoro-4-[7-(3-hydroxy-2-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide
SMILESCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4c3ccn4-c3cccc(O)c3C)c(F)c1)c(C)n2C
InChIInChI=1S/C32H26FN5O4/c1-17-8-10-25-22(14-17)29(40)28(19(3)37(25)4)31(41)36-20-9-11-27(23(33)15-20)42-32-21-12-13-38(30(21)34-16-35-32)24-6-5-7-26(39)18(24)2/h5-16,39H,1-4H3,(H,36,41)
InChIKeyVCVPTDKKPQHBEQ-UHFFFAOYSA-N
XLogP6.09
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.59
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-fluoro-4-[7-(hydroxymethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide
CID 126617629
N-[3-fluoro-4-[7-methoxy-6-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide
CID 139533679
N-[3-fluoro-4-[6-methoxy-7-(3-methylbutoxy)quinazolin-4-yl]oxyphenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide
CID 139554444
N-[4-[7-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide
CID 167228368
5-bromo-N-[3-fluoro-4-[(7-hydroxy-6-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]-1,2,6-trimethyl-4-oxopyridine-3-carboxamide
CID 156841013
N-[4-[7-[10-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]-10-oxodecoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide
CID 156785416
6-chloro-3-[2-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]acetyl]-1,2-dimethylquinolin-4-one
CID 157377977
N-[3-fluoro-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 162658313
N-[3-fluoro-4-[6-hydroxy-7-[2-(2-hydroxyethoxy)ethoxy]quinazolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxopyrazole-4-carboxamide
CID 146699656
3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-ethyl-1,2-dimethylquinolin-4-one
CID 159567255
N-[4-[7-[10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-10-oxodecoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide
CID 167228380
N-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 66803643

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[7-(3-hydroxy-2-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide?
The IUPAC name of N-[3-fluoro-4-[7-(3-hydroxy-2-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide (CID 135144516) is N-[3-fluoro-4-[7-(3-hydroxy-2-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[7-(3-hydroxy-2-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[7-(3-hydroxy-2-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide is Cc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4c3ccn4-c3cccc(O)c3C)c(F)c1)c(C)n2C.
What is the InChIKey of N-[3-fluoro-4-[7-(3-hydroxy-2-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide?
The InChIKey is VCVPTDKKPQHBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN5O4/c1-17-8-10-25-22(14-17)29(40)28(19(3)37(25)4)31(41)36-20-9-11-27(23(33)15-20)42-32-21-12-13-38(30(21)34-16-35-32)24-6-5-7-26(39)18(24)2/h5-16,39H,1-4H3,(H,36,41).
What are the key properties of N-[3-fluoro-4-[7-(3-hydroxy-2-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide?
N-[3-fluoro-4-[7-(3-hydroxy-2-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide has a molecular weight of 563.59 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[7-(3-hydroxy-2-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 135144516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).