1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-methylpropyl)-2H-pyrrolo[3,2-d]pyrimidine

C23H23ClFN3O — CID 141132075

IUPAC1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-methylpropyl)-2H-pyrrolo[3,2-d]pyrimidine
SMILESCC(C)Cn1ccc2c1C=NCN2c1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C23H23ClFN3O/c1-16(2)13-27-9-8-21-22(27)12-26-15-28(21)19-6-7-23(20(24)11-19)29-14-17-4-3-5-18(25)10-17/h3-12,16H,13-15H2,1-2H3
InChIKeyMFHTXHHKVQXVHU-UHFFFAOYSA-N
MW411.91 g/mol
LogP6.04
Rot. Bonds6

About 1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-methylpropyl)-2H-pyrrolo[3,2-d]pyrimidine

1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-methylpropyl)-2H-pyrrolo[3,2-d]pyrimidine (PubChem CID 141132075) has the molecular formula C23H23ClFN3O and a molecular weight of 411.91 g/mol. Its IUPAC name is 1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-methylpropyl)-2H-pyrrolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-methylpropyl)-2H-pyrrolo[3,2-d]pyrimidine
PubChem CID141132075
Molecular FormulaC23H23ClFN3O
Molecular Weight411.91 g/mol
Exact Mass411.15
IUPAC Name1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-methylpropyl)-2H-pyrrolo[3,2-d]pyrimidine
SMILESCC(C)Cn1ccc2c1C=NCN2c1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C23H23ClFN3O/c1-16(2)13-27-9-8-21-22(27)12-26-15-28(21)19-6-7-23(20(24)11-19)29-14-17-4-3-5-18(25)10-17/h3-12,16H,13-15H2,1-2H3
InChIKeyMFHTXHHKVQXVHU-UHFFFAOYSA-N
XLogP6.04
TPSA29.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.91
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2,5-dihydropyrrolo[3,2-d]pyrimidine
CID 141132035
2-[1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]pyrazol-3-yl]oxy-N-methylethanamine
CID 69471928
9-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1,5,7,9-tetrazatricyclo[6.4.2.04,13]tetradeca-2,4(13),5,7-tetraene
CID 143966050
1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]triazol-1-yl]-2H-quinazolin-4-amine
CID 141295553
5-chloro-2-fluoro-4-[(3-fluorophenyl)methoxy]aniline
CID 146470006
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4-(tetrazol-1-yl)benzamide
CID 33064509
3-chloro-4-[(3-fluorophenyl)methoxy]benzenesulfonyl chloride
CID 43108388
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]acetamide
CID 33064316
2-chloro-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 25235984
2-chloro-4-fluoro-1-phenylmethoxybenzene
CID 58086731
N-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126126042
2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 163281441

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-methylpropyl)-2H-pyrrolo[3,2-d]pyrimidine?
The IUPAC name of 1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-methylpropyl)-2H-pyrrolo[3,2-d]pyrimidine (CID 141132075) is 1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-methylpropyl)-2H-pyrrolo[3,2-d]pyrimidine.
What is the SMILES notation for 1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-methylpropyl)-2H-pyrrolo[3,2-d]pyrimidine?
The canonical SMILES for 1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-methylpropyl)-2H-pyrrolo[3,2-d]pyrimidine is CC(C)Cn1ccc2c1C=NCN2c1ccc(OCc2cccc(F)c2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-methylpropyl)-2H-pyrrolo[3,2-d]pyrimidine?
The InChIKey is MFHTXHHKVQXVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O/c1-16(2)13-27-9-8-21-22(27)12-26-15-28(21)19-6-7-23(20(24)11-19)29-14-17-4-3-5-18(25)10-17/h3-12,16H,13-15H2,1-2H3.
What are the key properties of 1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-methylpropyl)-2H-pyrrolo[3,2-d]pyrimidine?
1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-methylpropyl)-2H-pyrrolo[3,2-d]pyrimidine has a molecular weight of 411.91 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-methylpropyl)-2H-pyrrolo[3,2-d]pyrimidine is sourced from PubChem (CID 141132075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).