2-fluoro-4-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol

C26H27FN4O — CID 70649311

IUPAC2-fluoro-4-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol
SMILESCc1[nH]c2ncc(-c3ccc(CN4CCN(C)CC4)cc3)cc2c1-c1ccc(O)c(F)c1
InChIInChI=1S/C26H27FN4O/c1-17-25(20-7-8-24(32)23(27)14-20)22-13-21(15-28-26(22)29-17)19-5-3-18(4-6-19)16-31-11-9-30(2)10-12-31/h3-8,13-15,32H,9-12,16H2,1-2H3,(H,28,29)
InChIKeyXKTCYEZNPZGBNG-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.80
Rot. Bonds4

About 2-fluoro-4-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol

2-fluoro-4-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol (PubChem CID 70649311) has the molecular formula C26H27FN4O and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-fluoro-4-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol.

Molecular Properties

Compound Name2-fluoro-4-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol
PubChem CID70649311
Molecular FormulaC26H27FN4O
Molecular Weight430.53 g/mol
Exact Mass430.22
IUPAC Name2-fluoro-4-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol
SMILESCc1[nH]c2ncc(-c3ccc(CN4CCN(C)CC4)cc3)cc2c1-c1ccc(O)c(F)c1
InChIInChI=1S/C26H27FN4O/c1-17-25(20-7-8-24(32)23(27)14-20)22-13-21(15-28-26(22)29-17)19-5-3-18(4-6-19)16-31-11-9-30(2)10-12-31/h3-8,13-15,32H,9-12,16H2,1-2H3,(H,28,29)
InChIKeyXKTCYEZNPZGBNG-UHFFFAOYSA-N
XLogP4.80
TPSA55.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol
CID 70648848
4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol
CID 70648400
3-(7-fluoro-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 54765176
methyl 5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 11501462
5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 155794913
4-(2,3-difluorophenyl)-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,2-oxazole
CID 135495191
4-[1-(4-methylphenyl)sulfonyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]phenol
CID 70648845
3-(1H-indazol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 54765268
4-[6-methyl-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenol
CID 157118893
5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(2-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;hydrochloride
CID 11613560
3-(2-deuterio-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 54765088
[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methanol
CID 126671151

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol?
The IUPAC name of 2-fluoro-4-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol (CID 70649311) is 2-fluoro-4-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol.
What is the SMILES notation for 2-fluoro-4-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol?
The canonical SMILES for 2-fluoro-4-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol is Cc1[nH]c2ncc(-c3ccc(CN4CCN(C)CC4)cc3)cc2c1-c1ccc(O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol?
The InChIKey is XKTCYEZNPZGBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O/c1-17-25(20-7-8-24(32)23(27)14-20)22-13-21(15-28-26(22)29-17)19-5-3-18(4-6-19)16-31-11-9-30(2)10-12-31/h3-8,13-15,32H,9-12,16H2,1-2H3,(H,28,29).
What are the key properties of 2-fluoro-4-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol?
2-fluoro-4-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol has a molecular weight of 430.53 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenol is sourced from PubChem (CID 70649311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).