[5-(2-fluorophenyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine

C28H23FN4 — CID 126616934

IUPAC[5-(2-fluorophenyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine
SMILESNCC1(c2cccc(-c3ncnc4[nH]ccc34)c2)Cc2ccc(-c3ccccc3F)cc2C1
InChIInChI=1S/C28H23FN4/c29-25-7-2-1-6-23(25)18-8-9-20-14-28(16-30,15-21(20)12-18)22-5-3-4-19(13-22)26-24-10-11-31-27(24)33-17-32-26/h1-13,17H,14-16,30H2,(H,31,32,33)
InChIKeyRJUVFQIXOCSDEY-UHFFFAOYSA-N
MW434.52 g/mol
LogP5.43
Rot. Bonds4

About [5-(2-fluorophenyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine

[5-(2-fluorophenyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine (PubChem CID 126616934) has the molecular formula C28H23FN4 and a molecular weight of 434.52 g/mol. Its IUPAC name is [5-(2-fluorophenyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine.

Molecular Properties

Compound Name[5-(2-fluorophenyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine
PubChem CID126616934
Molecular FormulaC28H23FN4
Molecular Weight434.52 g/mol
Exact Mass434.19
IUPAC Name[5-(2-fluorophenyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine
SMILESNCC1(c2cccc(-c3ncnc4[nH]ccc34)c2)Cc2ccc(-c3ccccc3F)cc2C1
InChIInChI=1S/C28H23FN4/c29-25-7-2-1-6-23(25)18-8-9-20-14-28(16-30,15-21(20)12-18)22-5-3-4-19(13-22)26-24-10-11-31-27(24)33-17-32-26/h1-13,17H,14-16,30H2,(H,31,32,33)
InChIKeyRJUVFQIXOCSDEY-UHFFFAOYSA-N
XLogP5.43
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-(4-((4-Ethyl-1-piperazinyl)methyl)phenyl)-N-((1R)-1-phenylethyl)-7H-pyrrolo(2,3-d)pyrimidin-4-amine
CID 10297043
5-(1H-pyrrolo(2,3-b)pyridin-3-ylmethyl)-N-((4-(trifluoromethyl)phenyl)methyl)pyridin-2-amine
CID 11545419
JAK3 inhibitor 34
CID 137321160
[(1S)-1-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydroinden-1-yl]cyanamide
CID 137349398
Pyrrolopyrimidine, 13a
CID 11996316
Pyrrolopyrimidine, 13c
CID 11996779
6-[4-[(4-Ethyl-1-piperazinyl)methyl]phenyl]-N-[(1S)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 16035342
1'-Methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[indoline-3,4'-piperidine]
CID 24971382
6-(2-{3-(Aminomethyl)-5-[2-(1h-Pyrrolo[2,3-B]pyridin-6-Yl)ethyl]phenyl}ethyl)-4-Methylpyridin-2-Amine
CID 86346622
N-(2-methyl-4-(2-(pyrrolidin-1-yl)ethyl)phenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 16046217
trans-N1-(4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl)cyclohexane-1,4-diamine
CID 44415997
N-(2-methyl-4-(2-(piperidin-1-yl)ethyl)phenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 44416038

Frequently Asked Questions

What is the IUPAC name of [5-(2-fluorophenyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine?
The IUPAC name of [5-(2-fluorophenyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine (CID 126616934) is [5-(2-fluorophenyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine.
What is the SMILES notation for [5-(2-fluorophenyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine?
The canonical SMILES for [5-(2-fluorophenyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine is NCC1(c2cccc(-c3ncnc4[nH]ccc34)c2)Cc2ccc(-c3ccccc3F)cc2C1.
What is the InChIKey of [5-(2-fluorophenyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine?
The InChIKey is RJUVFQIXOCSDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4/c29-25-7-2-1-6-23(25)18-8-9-20-14-28(16-30,15-21(20)12-18)22-5-3-4-19(13-22)26-24-10-11-31-27(24)33-17-32-26/h1-13,17H,14-16,30H2,(H,31,32,33).
What are the key properties of [5-(2-fluorophenyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine?
[5-(2-fluorophenyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine has a molecular weight of 434.52 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-fluorophenyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine is sourced from PubChem (CID 126616934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).