2-fluoro-3-methyl-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenol

C21H23FN4O — CID 171852070

IUPAC2-fluoro-3-methyl-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenol
SMILESCc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)c3ccccc23)c(O)c1F
InChIInChI=1S/C21H23FN4O/c1-13-9-10-17(20(27)18(13)22)19-15-7-3-4-8-16(15)21(25-24-19)23-14-6-5-11-26(2)12-14/h3-4,7-10,14,27H,5-6,11-12H2,1-2H3,(H,23,25)/t14-/m1/s1
InChIKeyJTQQMSIOIASNIL-CQSZACIVSA-N
MW366.44 g/mol
LogP3.96
Rot. Bonds3

About 2-fluoro-3-methyl-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenol

2-fluoro-3-methyl-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenol (PubChem CID 171852070) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is 2-fluoro-3-methyl-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenol.

Molecular Properties

Compound Name2-fluoro-3-methyl-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenol
PubChem CID171852070
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name2-fluoro-3-methyl-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenol
SMILESCc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)c3ccccc23)c(O)c1F
InChIInChI=1S/C21H23FN4O/c1-13-9-10-17(20(27)18(13)22)19-15-7-3-4-8-16(15)21(25-24-19)23-14-6-5-11-26(2)12-14/h3-4,7-10,14,27H,5-6,11-12H2,1-2H3,(H,23,25)/t14-/m1/s1
InChIKeyJTQQMSIOIASNIL-CQSZACIVSA-N
XLogP3.96
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-[4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]phenol
CID 170156820
2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852579
4-(4-cyclopropyl-2-methoxyphenyl)-N-[(3R)-1-methylpiperidin-3-yl]phthalazin-1-amine
CID 166151208
5-bromo-2-[6-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenol
CID 166151317
5-bromo-2-[6-methyl-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]phenol
CID 175368342
3-methoxy-4-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]benzonitrile
CID 166151237
2-[4-[[1-(2-fluoroethyl)piperidin-3-yl]amino]phthalazin-1-yl]phenol
CID 170165639
N-[(3R)-1-methylpiperidin-3-yl]-4-[4-(trifluoromethoxy)phenyl]phthalazin-1-amine
CID 170553920
5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]thieno[3,4-d]pyridazin-1-yl]phenol
CID 166460066
2-[6-cyclopropyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]-5-methylphenol
CID 166151402
2-[6-cyclopropyl-4-[(1-methylpiperidin-3-yl)amino]phthalazin-1-yl]-5-methylphenol
CID 175368068
5-cyclopropyl-2-[6-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenol
CID 166151238

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenol?
The IUPAC name of 2-fluoro-3-methyl-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenol (CID 171852070) is 2-fluoro-3-methyl-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenol.
What is the SMILES notation for 2-fluoro-3-methyl-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenol?
The canonical SMILES for 2-fluoro-3-methyl-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenol is Cc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)c3ccccc23)c(O)c1F.
What is the InChIKey of 2-fluoro-3-methyl-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenol?
The InChIKey is JTQQMSIOIASNIL-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23FN4O/c1-13-9-10-17(20(27)18(13)22)19-15-7-3-4-8-16(15)21(25-24-19)23-14-6-5-11-26(2)12-14/h3-4,7-10,14,27H,5-6,11-12H2,1-2H3,(H,23,25)/t14-/m1/s1.
What are the key properties of 2-fluoro-3-methyl-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenol?
2-fluoro-3-methyl-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenol has a molecular weight of 366.44 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-6-[4-[[(3R)-1-methylpiperidin-3-yl]amino]phthalazin-1-yl]phenol is sourced from PubChem (CID 171852070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).