N-[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]-2-methyl-6-piperazin-1-ylquinolin-4-amine

C23H28FN5 — CID 170555816

IUPACN-[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]-2-methyl-6-piperazin-1-ylquinolin-4-amine
SMILESCc1cc(N[C@H](C)c2cc(N)cc(C)c2F)c2cc(N3CCNCC3)ccc2n1
InChIInChI=1S/C23H28FN5/c1-14-10-17(25)12-19(23(14)24)16(3)28-22-11-15(2)27-21-5-4-18(13-20(21)22)29-8-6-26-7-9-29/h4-5,10-13,16,26H,6-9,25H2,1-3H3,(H,27,28)/t16-/m1/s1
InChIKeyLAQOOGIIAYDSBP-MRXNPFEDSA-N
MW393.51 g/mol
LogP4.16
Rot. Bonds4

About N-[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]-2-methyl-6-piperazin-1-ylquinolin-4-amine

N-[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]-2-methyl-6-piperazin-1-ylquinolin-4-amine (PubChem CID 170555816) has the molecular formula C23H28FN5 and a molecular weight of 393.51 g/mol. Its IUPAC name is N-[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]-2-methyl-6-piperazin-1-ylquinolin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]-2-methyl-6-piperazin-1-ylquinolin-4-amine
PubChem CID170555816
Molecular FormulaC23H28FN5
Molecular Weight393.51 g/mol
Exact Mass393.23
IUPAC NameN-[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]-2-methyl-6-piperazin-1-ylquinolin-4-amine
SMILESCc1cc(N[C@H](C)c2cc(N)cc(C)c2F)c2cc(N3CCNCC3)ccc2n1
InChIInChI=1S/C23H28FN5/c1-14-10-17(25)12-19(23(14)24)16(3)28-22-11-15(2)27-21-5-4-18(13-20(21)22)29-8-6-26-7-9-29/h4-5,10-13,16,26H,6-9,25H2,1-3H3,(H,27,28)/t16-/m1/s1
InChIKeyLAQOOGIIAYDSBP-MRXNPFEDSA-N
XLogP4.16
TPSA66.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]-2-methyl-6-(4-piperidin-1-ylpiperazin-1-yl)quinolin-4-amine
CID 175500213
1-[4-[4-[[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]amino]-2-methylquinolin-6-yl]piperazin-1-yl]-2-(dimethylamino)ethanone
CID 170555844
N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-2-methyl-6-piperazin-1-ylquinolin-4-amine
CID 174335664
2-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine
CID 170555847
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine
CID 171658316
2-methyl-N-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-piperazin-1-ylquinolin-4-amine;hydrochloride
CID 175500249
N-[1-(2-fluoro-3-methyl-5-nitrophenyl)ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-4-amine;dihydrochloride
CID 175500214
5-fluoro-2-methyl-3-[1-[(2-methyl-6-morpholin-4-ylquinolin-4-yl)amino]ethyl]benzonitrile
CID 175500321
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-2-methyl-6-piperazin-1-ylquinolin-4-amine;formic acid
CID 175500287
2-methyl-6-piperazin-1-ylquinoxaline
CID 117275288
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-fluoro-5-piperazin-1-ylaniline
CID 86689051
4-[4-(4-amino-3-methylphenyl)-1,4,7-triazonan-1-yl]-2-methylaniline
CID 23103839

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]-2-methyl-6-piperazin-1-ylquinolin-4-amine?
The IUPAC name of N-[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]-2-methyl-6-piperazin-1-ylquinolin-4-amine (CID 170555816) is N-[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]-2-methyl-6-piperazin-1-ylquinolin-4-amine.
What is the SMILES notation for N-[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]-2-methyl-6-piperazin-1-ylquinolin-4-amine?
The canonical SMILES for N-[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]-2-methyl-6-piperazin-1-ylquinolin-4-amine is Cc1cc(N[C@H](C)c2cc(N)cc(C)c2F)c2cc(N3CCNCC3)ccc2n1.
What is the InChIKey of N-[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]-2-methyl-6-piperazin-1-ylquinolin-4-amine?
The InChIKey is LAQOOGIIAYDSBP-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H28FN5/c1-14-10-17(25)12-19(23(14)24)16(3)28-22-11-15(2)27-21-5-4-18(13-20(21)22)29-8-6-26-7-9-29/h4-5,10-13,16,26H,6-9,25H2,1-3H3,(H,27,28)/t16-/m1/s1.
What are the key properties of N-[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]-2-methyl-6-piperazin-1-ylquinolin-4-amine?
N-[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]-2-methyl-6-piperazin-1-ylquinolin-4-amine has a molecular weight of 393.51 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(5-amino-2-fluoro-3-methylphenyl)ethyl]-2-methyl-6-piperazin-1-ylquinolin-4-amine is sourced from PubChem (CID 170555816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).