N-[3-fluoro-4-[7-(hydroxymethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide

C32H26FN5O4 — CID 126617629

IUPACN-[3-fluoro-4-[7-(hydroxymethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide
SMILESCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4c3c(-c3ccccc3)cn4CO)c(F)c1)c(C)n2C
InChIInChI=1S/C32H26FN5O4/c1-18-9-11-25-22(13-18)29(40)27(19(2)37(25)3)31(41)36-21-10-12-26(24(33)14-21)42-32-28-23(20-7-5-4-6-8-20)15-38(17-39)30(28)34-16-35-32/h4-16,39H,17H2,1-3H3,(H,36,41)
InChIKeyJTCHMJQJKOBTMZ-UHFFFAOYSA-N
MW563.59 g/mol
LogP5.70
Rot. Bonds6

About N-[3-fluoro-4-[7-(hydroxymethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide

N-[3-fluoro-4-[7-(hydroxymethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide (PubChem CID 126617629) has the molecular formula C32H26FN5O4 and a molecular weight of 563.59 g/mol. Its IUPAC name is N-[3-fluoro-4-[7-(hydroxymethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[7-(hydroxymethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide
PubChem CID126617629
Molecular FormulaC32H26FN5O4
Molecular Weight563.59 g/mol
Exact Mass563.20
IUPAC NameN-[3-fluoro-4-[7-(hydroxymethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide
SMILESCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4c3c(-c3ccccc3)cn4CO)c(F)c1)c(C)n2C
InChIInChI=1S/C32H26FN5O4/c1-18-9-11-25-22(13-18)29(40)27(19(2)37(25)3)31(41)36-21-10-12-26(24(33)14-21)42-32-28-23(20-7-5-4-6-8-20)15-38(17-39)30(28)34-16-35-32/h4-16,39H,17H2,1-3H3,(H,36,41)
InChIKeyJTCHMJQJKOBTMZ-UHFFFAOYSA-N
XLogP5.70
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.59
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
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-[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
N-[4-(6-aminopyrimidin-4-yl)oxy-3-fluorophenyl]-1-(2-hydroxypropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 66619541
N-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)-1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carboxamide
CID 66803643
7-fluoro-N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
CID 126617934
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-[4-[7-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-5-hydroxypentoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide
CID 156785434
N-[4-[7-[2-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]anilino]-2-oxoethoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide
CID 166150438

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[7-(hydroxymethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide?
The IUPAC name of 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) is N-[3-fluoro-4-[7-(hydroxymethyl)-5-phenylpyrrolo[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-(hydroxymethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[7-(hydroxymethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide is Cc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4c3c(-c3ccccc3)cn4CO)c(F)c1)c(C)n2C.
What is the InChIKey of N-[3-fluoro-4-[7-(hydroxymethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide?
The InChIKey is JTCHMJQJKOBTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN5O4/c1-18-9-11-25-22(13-18)29(40)27(19(2)37(25)3)31(41)36-21-10-12-26(24(33)14-21)42-32-28-23(20-7-5-4-6-8-20)15-38(17-39)30(28)34-16-35-32/h4-16,39H,17H2,1-3H3,(H,36,41).
What are the key properties of N-[3-fluoro-4-[7-(hydroxymethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide?
N-[3-fluoro-4-[7-(hydroxymethyl)-5-phenylpyrrolo[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 5.70, 6 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-(hydroxymethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 126617629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).