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

C27H27ClFN5O — CID 66715593

IUPAC4-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-3-propylquinolin-6-yl]-2-chloro-6-fluorophenol
SMILESCCCc1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1ccc(N2CCC(N)C2)nc1
InChIInChI=1S/C27H27ClFN5O/c1-2-3-17-13-31-24-6-4-16(18-11-22(28)27(35)23(29)12-18)10-21(24)26(17)33-20-5-7-25(32-14-20)34-9-8-19(30)15-34/h4-7,10-14,19,35H,2-3,8-9,15,30H2,1H3,(H,31,33)
InChIKeyLJUKCNPMFQSDTH-UHFFFAOYSA-N
MW492.00 g/mol
LogP6.03
Rot. Bonds6

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

4-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-3-propylquinolin-6-yl]-2-chloro-6-fluorophenol (PubChem CID 66715593) has the molecular formula C27H27ClFN5O and a molecular weight of 492.00 g/mol. Its IUPAC name is 4-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-3-propylquinolin-6-yl]-2-chloro-6-fluorophenol.

Molecular Properties

Compound Name4-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-3-propylquinolin-6-yl]-2-chloro-6-fluorophenol
PubChem CID66715593
Molecular FormulaC27H27ClFN5O
Molecular Weight492.00 g/mol
Exact Mass491.19
IUPAC Name4-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-3-propylquinolin-6-yl]-2-chloro-6-fluorophenol
SMILESCCCc1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1ccc(N2CCC(N)C2)nc1
InChIInChI=1S/C27H27ClFN5O/c1-2-3-17-13-31-24-6-4-16(18-11-22(28)27(35)23(29)12-18)10-21(24)26(17)33-20-5-7-25(32-14-20)34-9-8-19(30)15-34/h4-7,10-14,19,35H,2-3,8-9,15,30H2,1H3,(H,31,33)
InChIKeyLJUKCNPMFQSDTH-UHFFFAOYSA-N
XLogP6.03
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.00
LogP ≤ 56.03
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-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-3-propylquinolin-6-yl]-2-chloro-6-fluorophenol?
The IUPAC name of 4-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-3-propylquinolin-6-yl]-2-chloro-6-fluorophenol (CID 66715593) is 4-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-3-propylquinolin-6-yl]-2-chloro-6-fluorophenol.
What is the SMILES notation for 4-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-3-propylquinolin-6-yl]-2-chloro-6-fluorophenol?
The canonical SMILES for 4-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-3-propylquinolin-6-yl]-2-chloro-6-fluorophenol is CCCc1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1Nc1ccc(N2CCC(N)C2)nc1.
What is the InChIKey of 4-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-3-propylquinolin-6-yl]-2-chloro-6-fluorophenol?
The InChIKey is LJUKCNPMFQSDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O/c1-2-3-17-13-31-24-6-4-16(18-11-22(28)27(35)23(29)12-18)10-21(24)26(17)33-20-5-7-25(32-14-20)34-9-8-19(30)15-34/h4-7,10-14,19,35H,2-3,8-9,15,30H2,1H3,(H,31,33).
What are the key properties of 4-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-3-propylquinolin-6-yl]-2-chloro-6-fluorophenol?
4-[4-[[6-(3-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-3-propylquinolin-6-yl]-2-chloro-6-fluorophenol has a molecular weight of 492.00 g/mol, XLogP of 6.03, 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-aminopyrrolidin-1-yl)-3-pyridinyl]amino]-3-propylquinolin-6-yl]-2-chloro-6-fluorophenol is sourced from PubChem (CID 66715593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).