N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-amine

C24H21ClFN5 — CID 71465081

IUPACN-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cncc(N)c3)c2)cc(-c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C24H21ClFN5/c1-14(16-4-3-5-17(8-16)19-9-20(27)13-28-12-19)29-24-11-23(30-15(2)31-24)18-6-7-21(25)22(26)10-18/h3-14H,27H2,1-2H3,(H,29,30,31)/t14-/m0/s1
InChIKeyGRUOMPPAXNAHDX-AWEZNQCLSA-N
MW433.92 g/mol
LogP6.06
Rot. Bonds5

About N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-amine

N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-amine (PubChem CID 71465081) has the molecular formula C24H21ClFN5 and a molecular weight of 433.92 g/mol. Its IUPAC name is N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-amine
PubChem CID71465081
Molecular FormulaC24H21ClFN5
Molecular Weight433.92 g/mol
Exact Mass433.15
IUPAC NameN-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cncc(N)c3)c2)cc(-c2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C24H21ClFN5/c1-14(16-4-3-5-17(8-16)19-9-20(27)13-28-12-19)29-24-11-23(30-15(2)31-24)18-6-7-21(25)22(26)10-18/h3-14H,27H2,1-2H3,(H,29,30,31)/t14-/m0/s1
InChIKeyGRUOMPPAXNAHDX-AWEZNQCLSA-N
XLogP6.06
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.92
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-amine?
The IUPAC name of N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-amine (CID 71465081) is N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-amine.
What is the SMILES notation for N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-amine?
The canonical SMILES for N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(-c3cncc(N)c3)c2)cc(-c2ccc(Cl)c(F)c2)n1.
What is the InChIKey of N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-amine?
The InChIKey is GRUOMPPAXNAHDX-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H21ClFN5/c1-14(16-4-3-5-17(8-16)19-9-20(27)13-28-12-19)29-24-11-23(30-15(2)31-24)18-6-7-21(25)22(26)10-18/h3-14H,27H2,1-2H3,(H,29,30,31)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-amine?
N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-amine has a molecular weight of 433.92 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-6-(4-chloro-3-fluorophenyl)-2-methylpyrimidin-4-amine is sourced from PubChem (CID 71465081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).