N-[3-fluoro-2-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-4-[2-[4-[3-(pyridin-2-ylamino)propyl]piperazin-1-yl]phenoxy]butyl]quinolin-2-amine

C40H47F2N9O — CID 123444608

IUPACN-[3-fluoro-2-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-4-[2-[4-[3-(pyridin-2-ylamino)propyl]piperazin-1-yl]phenoxy]butyl]quinolin-2-amine
SMILESFc1cccc(N2CCN(C(CNc3ccc4ccccc4n3)C(F)COc3ccccc3N3CCN(CCCNc4ccccn4)CC3)CC2)n1
InChIInChI=1S/C40H47F2N9O/c41-32(30-52-36-12-4-3-11-34(36)49-23-21-48(22-24-49)20-8-19-44-38-14-5-6-18-43-38)35(29-45-39-17-16-31-9-1-2-10-33(31)46-39)50-25-27-51(28-26-50)40-15-7-13-37(42)47-40/h1-7,9-18,32,35H,8,19-30H2,(H,43,44)(H,45,46)
InChIKeyULYBCSCNEZZDSJ-UHFFFAOYSA-N
MW707.87 g/mol
LogP5.81
Rot. Bonds15

About N-[3-fluoro-2-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-4-[2-[4-[3-(pyridin-2-ylamino)propyl]piperazin-1-yl]phenoxy]butyl]quinolin-2-amine

N-[3-fluoro-2-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-4-[2-[4-[3-(pyridin-2-ylamino)propyl]piperazin-1-yl]phenoxy]butyl]quinolin-2-amine (PubChem CID 123444608) has the molecular formula C40H47F2N9O and a molecular weight of 707.87 g/mol. Its IUPAC name is N-[3-fluoro-2-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-4-[2-[4-[3-(pyridin-2-ylamino)propyl]piperazin-1-yl]phenoxy]butyl]quinolin-2-amine.

Molecular Properties

Compound NameN-[3-fluoro-2-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-4-[2-[4-[3-(pyridin-2-ylamino)propyl]piperazin-1-yl]phenoxy]butyl]quinolin-2-amine
PubChem CID123444608
Molecular FormulaC40H47F2N9O
Molecular Weight707.87 g/mol
Exact Mass707.39
IUPAC NameN-[3-fluoro-2-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-4-[2-[4-[3-(pyridin-2-ylamino)propyl]piperazin-1-yl]phenoxy]butyl]quinolin-2-amine
SMILESFc1cccc(N2CCN(C(CNc3ccc4ccccc4n3)C(F)COc3ccccc3N3CCN(CCCNc4ccccn4)CC3)CC2)n1
InChIInChI=1S/C40H47F2N9O/c41-32(30-52-36-12-4-3-11-34(36)49-23-21-48(22-24-49)20-8-19-44-38-14-5-6-18-43-38)35(29-45-39-17-16-31-9-1-2-10-33(31)46-39)50-25-27-51(28-26-50)40-15-7-13-37(42)47-40/h1-7,9-18,32,35H,8,19-30H2,(H,43,44)(H,45,46)
InChIKeyULYBCSCNEZZDSJ-UHFFFAOYSA-N
XLogP5.81
TPSA84.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.87
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-fluoro-2-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-4-[2-[4-[3-(pyridin-2-ylamino)propyl]piperazin-1-yl]phenoxy]butyl]quinolin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

N(2)-[3-methoxy-4-(morpholin-4-yl)phenyl]-N(4)-(quinolin-3-yl)pyrimidine-2,4-diamine
CID 10202829
4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]-N-(2-morpholin-4-ylphenyl)pyridin-2-amine
CID 44521020
4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]-N-(3-morpholin-4-ylphenyl)pyridin-2-amine
CID 44521022
4-(5,6-Dimethyl-2-pyridin-2-yl-pyridin-3-yl)oxy-N-(4-morpholin-4-ylphenyl)pyridin-2-amine
CID 44521024
4-(5,6-Dimethyl-2-pyridin-2-yl-pyridin-3-yl)oxy-N-(4-fluorophenyl)pyridin-2-amine
CID 44521026
6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 10256734
N-(3-phenylpropyl)-7-[[1-[2-(quinolin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine
CID 117967861
N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]quinolin-2-amine
CID 24805876
N2-(4-(3-(piperidin-1-yl)propoxy)phenyl)-N4-(quinolin-3-yl)pyrimidine-2,4-diamine
CID 10275985
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]quinolin-2-amine
CID 22998900
8-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[1-(2-methoxypyridin-4-yl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118055008
6-Fluoro-4-[4-[(6-methyl-3-pyridinyl)oxy]piperidin-1-yl]quinazoline
CID 127044078

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-2-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-4-[2-[4-[3-(pyridin-2-ylamino)propyl]piperazin-1-yl]phenoxy]butyl]quinolin-2-amine?
The IUPAC name of N-[3-fluoro-2-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-4-[2-[4-[3-(pyridin-2-ylamino)propyl]piperazin-1-yl]phenoxy]butyl]quinolin-2-amine (CID 123444608) is N-[3-fluoro-2-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-4-[2-[4-[3-(pyridin-2-ylamino)propyl]piperazin-1-yl]phenoxy]butyl]quinolin-2-amine.
What is the SMILES notation for N-[3-fluoro-2-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-4-[2-[4-[3-(pyridin-2-ylamino)propyl]piperazin-1-yl]phenoxy]butyl]quinolin-2-amine?
The canonical SMILES for N-[3-fluoro-2-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-4-[2-[4-[3-(pyridin-2-ylamino)propyl]piperazin-1-yl]phenoxy]butyl]quinolin-2-amine is Fc1cccc(N2CCN(C(CNc3ccc4ccccc4n3)C(F)COc3ccccc3N3CCN(CCCNc4ccccn4)CC3)CC2)n1.
What is the InChIKey of N-[3-fluoro-2-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-4-[2-[4-[3-(pyridin-2-ylamino)propyl]piperazin-1-yl]phenoxy]butyl]quinolin-2-amine?
The InChIKey is ULYBCSCNEZZDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47F2N9O/c41-32(30-52-36-12-4-3-11-34(36)49-23-21-48(22-24-49)20-8-19-44-38-14-5-6-18-43-38)35(29-45-39-17-16-31-9-1-2-10-33(31)46-39)50-25-27-51(28-26-50)40-15-7-13-37(42)47-40/h1-7,9-18,32,35H,8,19-30H2,(H,43,44)(H,45,46).
What are the key properties of N-[3-fluoro-2-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-4-[2-[4-[3-(pyridin-2-ylamino)propyl]piperazin-1-yl]phenoxy]butyl]quinolin-2-amine?
N-[3-fluoro-2-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-4-[2-[4-[3-(pyridin-2-ylamino)propyl]piperazin-1-yl]phenoxy]butyl]quinolin-2-amine has a molecular weight of 707.87 g/mol, XLogP of 5.81, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-2-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]-4-[2-[4-[3-(pyridin-2-ylamino)propyl]piperazin-1-yl]phenoxy]butyl]quinolin-2-amine is sourced from PubChem (CID 123444608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).