4-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-3-propylquinolin-6-yl]-2-chloro-6-fluorophenol

C28H29ClFN5O — CID 66715657

IUPAC4-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-3-propylquinolin-6-yl]-2-chloro-6-fluorophenol
SMILESCCCc1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1ccc(N2CCCC(N)C2)nc1
InChIInChI=1S/C28H29ClFN5O/c1-2-4-18-14-32-25-8-6-17(19-12-23(29)28(36)24(30)13-19)11-22(25)27(18)34-21-7-9-26(33-15-21)35-10-3-5-20(31)16-35/h6-9,11-15,20,36H,2-5,10,16,31H2,1H3,(H,32,34)
InChIKeyIXSICODOBKTCQL-UHFFFAOYSA-N
MW506.03 g/mol
LogP6.42
Rot. Bonds6

About 4-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-3-propylquinolin-6-yl]-2-chloro-6-fluorophenol

4-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-3-propylquinolin-6-yl]-2-chloro-6-fluorophenol (PubChem CID 66715657) has the molecular formula C28H29ClFN5O and a molecular weight of 506.03 g/mol. Its IUPAC name is 4-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-3-propylquinolin-6-yl]-2-chloro-6-fluorophenol.

Molecular Properties

Compound Name4-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-3-propylquinolin-6-yl]-2-chloro-6-fluorophenol
PubChem CID66715657
Molecular FormulaC28H29ClFN5O
Molecular Weight506.03 g/mol
Exact Mass505.20
IUPAC Name4-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-3-propylquinolin-6-yl]-2-chloro-6-fluorophenol
SMILESCCCc1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1ccc(N2CCCC(N)C2)nc1
InChIInChI=1S/C28H29ClFN5O/c1-2-4-18-14-32-25-8-6-17(19-12-23(29)28(36)24(30)13-19)11-22(25)27(18)34-21-7-9-26(33-15-21)35-10-3-5-20(31)16-35/h6-9,11-15,20,36H,2-5,10,16,31H2,1H3,(H,32,34)
InChIKeyIXSICODOBKTCQL-UHFFFAOYSA-N
XLogP6.42
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.03
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-3-propylquinolin-6-yl]-2-chloro-6-fluorophenol?
The IUPAC name of 4-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-3-propylquinolin-6-yl]-2-chloro-6-fluorophenol (CID 66715657) is 4-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-3-propylquinolin-6-yl]-2-chloro-6-fluorophenol.
What is the SMILES notation for 4-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-3-propylquinolin-6-yl]-2-chloro-6-fluorophenol?
The canonical SMILES for 4-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-3-propylquinolin-6-yl]-2-chloro-6-fluorophenol is CCCc1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1ccc(N2CCCC(N)C2)nc1.
What is the InChIKey of 4-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-3-propylquinolin-6-yl]-2-chloro-6-fluorophenol?
The InChIKey is IXSICODOBKTCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O/c1-2-4-18-14-32-25-8-6-17(19-12-23(29)28(36)24(30)13-19)11-22(25)27(18)34-21-7-9-26(33-15-21)35-10-3-5-20(31)16-35/h6-9,11-15,20,36H,2-5,10,16,31H2,1H3,(H,32,34).
What are the key properties of 4-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-3-propylquinolin-6-yl]-2-chloro-6-fluorophenol?
4-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-3-propylquinolin-6-yl]-2-chloro-6-fluorophenol has a molecular weight of 506.03 g/mol, XLogP of 6.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[6-(3-aminopiperidin-1-yl)-3-pyridinyl]amino]-3-propylquinolin-6-yl]-2-chloro-6-fluorophenol is sourced from PubChem (CID 66715657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).