4-[4-[[2-(3-aminopyrrolidin-1-yl)pyrimidin-5-yl]amino]quinolin-6-yl]-2-chloro-6-fluorophenol

C23H20ClFN6O — CID 141424359

IUPAC4-[4-[[2-(3-aminopyrrolidin-1-yl)pyrimidin-5-yl]amino]quinolin-6-yl]-2-chloro-6-fluorophenol
SMILESNC1CCN(c2ncc(Nc3ccnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)cn2)C1
InChIInChI=1S/C23H20ClFN6O/c24-18-8-14(9-19(25)22(18)32)13-1-2-20-17(7-13)21(3-5-27-20)30-16-10-28-23(29-11-16)31-6-4-15(26)12-31/h1-3,5,7-11,15,32H,4,6,12,26H2,(H,27,30)
InChIKeyNYWZRHXKKSIORU-UHFFFAOYSA-N
MW450.91 g/mol
LogP4.47
Rot. Bonds4

About 4-[4-[[2-(3-aminopyrrolidin-1-yl)pyrimidin-5-yl]amino]quinolin-6-yl]-2-chloro-6-fluorophenol

4-[4-[[2-(3-aminopyrrolidin-1-yl)pyrimidin-5-yl]amino]quinolin-6-yl]-2-chloro-6-fluorophenol (PubChem CID 141424359) has the molecular formula C23H20ClFN6O and a molecular weight of 450.91 g/mol. Its IUPAC name is 4-[4-[[2-(3-aminopyrrolidin-1-yl)pyrimidin-5-yl]amino]quinolin-6-yl]-2-chloro-6-fluorophenol.

Molecular Properties

Compound Name4-[4-[[2-(3-aminopyrrolidin-1-yl)pyrimidin-5-yl]amino]quinolin-6-yl]-2-chloro-6-fluorophenol
PubChem CID141424359
Molecular FormulaC23H20ClFN6O
Molecular Weight450.91 g/mol
Exact Mass450.14
IUPAC Name4-[4-[[2-(3-aminopyrrolidin-1-yl)pyrimidin-5-yl]amino]quinolin-6-yl]-2-chloro-6-fluorophenol
SMILESNC1CCN(c2ncc(Nc3ccnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)cn2)C1
InChIInChI=1S/C23H20ClFN6O/c24-18-8-14(9-19(25)22(18)32)13-1-2-20-17(7-13)21(3-5-27-20)30-16-10-28-23(29-11-16)31-6-4-15(26)12-31/h1-3,5,7-11,15,32H,4,6,12,26H2,(H,27,30)
InChIKeyNYWZRHXKKSIORU-UHFFFAOYSA-N
XLogP4.47
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.91
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[4-[[2-(3-aminopyrrolidin-1-yl)pyrimidin-5-yl]amino]quinolin-6-yl]-2-chloro-6-fluorophenol with MolForge

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Related Compounds

Jak-IN-23
CID 165368933
4-[2-amino-8-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol
CID 166626454
4-[2-amino-8-[[(3S)-1-methylpiperidin-3-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol
CID 166633169
4-(4-(6-(3-Aminopiperidin-1-yl)pyridin-3-ylamino)-3-(methylsulfonyl)quinolin-6-yl)-2,6-dichlorophenol
CID 66715888
(R)-(4-(6-(3-aminopiperidin-1-yl)pyridin-3-ylamino)-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl)(cyclopropyl)methanone
CID 66716047
1-(4-(6-(3-Aminopiperidin-1-yl)pyridin-3-ylamino)-6-(3-chloro-5-fluoro-4-hydroxyphenyl)quinolin-3-yl)ethanone
CID 68298775
2-Chloro-4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]phenol
CID 136123735
4-(7-Chloroquinolin-4-yl)-2-[(3-imidazol-1-ylpropylamino)methyl]phenol
CID 135971376
4-[2-Amino-8-[(1-methylpiperidin-4-yl)amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol
CID 166626053
4-[2-Amino-8-[(1-methylpiperidin-4-yl)methylamino]quinazolin-6-yl]-5-ethyl-2-fluorophenol
CID 166627206
4-[2-amino-8-[[(3R)-1-methylpiperidin-3-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol
CID 166634585
2,6-Difluoro-4-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]phenol
CID 168269366

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(3-aminopyrrolidin-1-yl)pyrimidin-5-yl]amino]quinolin-6-yl]-2-chloro-6-fluorophenol?
The IUPAC name of 4-[4-[[2-(3-aminopyrrolidin-1-yl)pyrimidin-5-yl]amino]quinolin-6-yl]-2-chloro-6-fluorophenol (CID 141424359) is 4-[4-[[2-(3-aminopyrrolidin-1-yl)pyrimidin-5-yl]amino]quinolin-6-yl]-2-chloro-6-fluorophenol.
What is the SMILES notation for 4-[4-[[2-(3-aminopyrrolidin-1-yl)pyrimidin-5-yl]amino]quinolin-6-yl]-2-chloro-6-fluorophenol?
The canonical SMILES for 4-[4-[[2-(3-aminopyrrolidin-1-yl)pyrimidin-5-yl]amino]quinolin-6-yl]-2-chloro-6-fluorophenol is NC1CCN(c2ncc(Nc3ccnc4ccc(-c5cc(F)c(O)c(Cl)c5)cc34)cn2)C1.
What is the InChIKey of 4-[4-[[2-(3-aminopyrrolidin-1-yl)pyrimidin-5-yl]amino]quinolin-6-yl]-2-chloro-6-fluorophenol?
The InChIKey is NYWZRHXKKSIORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN6O/c24-18-8-14(9-19(25)22(18)32)13-1-2-20-17(7-13)21(3-5-27-20)30-16-10-28-23(29-11-16)31-6-4-15(26)12-31/h1-3,5,7-11,15,32H,4,6,12,26H2,(H,27,30).
What are the key properties of 4-[4-[[2-(3-aminopyrrolidin-1-yl)pyrimidin-5-yl]amino]quinolin-6-yl]-2-chloro-6-fluorophenol?
4-[4-[[2-(3-aminopyrrolidin-1-yl)pyrimidin-5-yl]amino]quinolin-6-yl]-2-chloro-6-fluorophenol has a molecular weight of 450.91 g/mol, XLogP of 4.47, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(3-aminopyrrolidin-1-yl)pyrimidin-5-yl]amino]quinolin-6-yl]-2-chloro-6-fluorophenol is sourced from PubChem (CID 141424359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).