6-chloro-3-[2-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]acetyl]-1,2-dimethylquinolin-4-one

C25H18ClFN4O3 — CID 157377977

IUPAC6-chloro-3-[2-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]acetyl]-1,2-dimethylquinolin-4-one
SMILESCc1c(C(=O)Cc2ccc(Oc3ncnc4[nH]ccc34)c(F)c2)c(=O)c2cc(Cl)ccc2n1C
InChIInChI=1S/C25H18ClFN4O3/c1-13-22(23(33)17-11-15(26)4-5-19(17)31(13)2)20(32)10-14-3-6-21(18(27)9-14)34-25-16-7-8-28-24(16)29-12-30-25/h3-9,11-12H,10H2,1-2H3,(H,28,29,30)
InChIKeyBKNOMMPWKBFSGU-UHFFFAOYSA-N
MW476.90 g/mol
LogP5.13
Rot. Bonds5

About 6-chloro-3-[2-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]acetyl]-1,2-dimethylquinolin-4-one

6-chloro-3-[2-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]acetyl]-1,2-dimethylquinolin-4-one (PubChem CID 157377977) has the molecular formula C25H18ClFN4O3 and a molecular weight of 476.90 g/mol. Its IUPAC name is 6-chloro-3-[2-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]acetyl]-1,2-dimethylquinolin-4-one.

Molecular Properties

Compound Name6-chloro-3-[2-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]acetyl]-1,2-dimethylquinolin-4-one
PubChem CID157377977
Molecular FormulaC25H18ClFN4O3
Molecular Weight476.90 g/mol
Exact Mass476.11
IUPAC Name6-chloro-3-[2-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]acetyl]-1,2-dimethylquinolin-4-one
SMILESCc1c(C(=O)Cc2ccc(Oc3ncnc4[nH]ccc34)c(F)c2)c(=O)c2cc(Cl)ccc2n1C
InChIInChI=1S/C25H18ClFN4O3/c1-13-22(23(33)17-11-15(26)4-5-19(17)31(13)2)20(32)10-14-3-6-21(18(27)9-14)34-25-16-7-8-28-24(16)29-12-30-25/h3-9,11-12H,10H2,1-2H3,(H,28,29,30)
InChIKeyBKNOMMPWKBFSGU-UHFFFAOYSA-N
XLogP5.13
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.90
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-ethyl-1,2-dimethylquinolin-4-one
CID 159567255
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-(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
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7H-pyrrolo[2,3-d]pyrimidine
CID 141061973
1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 162651509
2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluorophenyl]acetic acid
CID 66907480
2-(3-chloro-4-fluorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 103042869
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
4-[4-(aminomethyl)-2-fluorophenoxy]-5-methoxy-1H-pyrimidin-6-one
CID 107667208
8-[2-[4-(6,7-dimethylpyrido[3,2-d]pyrimidin-4-yl)oxy-3-fluorophenyl]acetyl]-6-(4-fluorophenyl)-2,3-dihydro-1H-indolizin-7-one
CID 167610784
3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-(2-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-one
CID 159265292

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[2-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]acetyl]-1,2-dimethylquinolin-4-one?
The IUPAC name of 6-chloro-3-[2-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]acetyl]-1,2-dimethylquinolin-4-one (CID 157377977) is 6-chloro-3-[2-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]acetyl]-1,2-dimethylquinolin-4-one.
What is the SMILES notation for 6-chloro-3-[2-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]acetyl]-1,2-dimethylquinolin-4-one?
The canonical SMILES for 6-chloro-3-[2-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]acetyl]-1,2-dimethylquinolin-4-one is Cc1c(C(=O)Cc2ccc(Oc3ncnc4[nH]ccc34)c(F)c2)c(=O)c2cc(Cl)ccc2n1C.
What is the InChIKey of 6-chloro-3-[2-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]acetyl]-1,2-dimethylquinolin-4-one?
The InChIKey is BKNOMMPWKBFSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN4O3/c1-13-22(23(33)17-11-15(26)4-5-19(17)31(13)2)20(32)10-14-3-6-21(18(27)9-14)34-25-16-7-8-28-24(16)29-12-30-25/h3-9,11-12H,10H2,1-2H3,(H,28,29,30).
What are the key properties of 6-chloro-3-[2-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]acetyl]-1,2-dimethylquinolin-4-one?
6-chloro-3-[2-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]acetyl]-1,2-dimethylquinolin-4-one has a molecular weight of 476.90 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[2-[3-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]acetyl]-1,2-dimethylquinolin-4-one is sourced from PubChem (CID 157377977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).