N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine

C27H25N5O — CID 127037327

IUPACN-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cncc(N)c3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C27H25N5O/c1-16-15-33-26-8-7-21(11-24(16)26)25-12-27(32-18(3)31-25)30-17(2)19-5-4-6-20(9-19)22-10-23(28)14-29-13-22/h4-15,17H,28H2,1-3H3,(H,30,31,32)/t17-/m0/s1
InChIKeyZQABNRZTXGRNFI-KRWDZBQOSA-N
MW435.53 g/mol
LogP6.32
Rot. Bonds5

About N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine

N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (PubChem CID 127037327) has the molecular formula C27H25N5O and a molecular weight of 435.53 g/mol. Its IUPAC name is N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
PubChem CID127037327
Molecular FormulaC27H25N5O
Molecular Weight435.53 g/mol
Exact Mass435.21
IUPAC NameN-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cncc(N)c3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C27H25N5O/c1-16-15-33-26-8-7-21(11-24(16)26)25-12-27(32-18(3)31-25)30-17(2)19-5-4-6-20(9-19)22-10-23(28)14-29-13-22/h4-15,17H,28H2,1-3H3,(H,30,31,32)/t17-/m0/s1
InChIKeyZQABNRZTXGRNFI-KRWDZBQOSA-N
XLogP6.32
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The IUPAC name of N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (CID 127037327) is N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The canonical SMILES for N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(-c3cncc(N)c3)c2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The InChIKey is ZQABNRZTXGRNFI-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H25N5O/c1-16-15-33-26-8-7-21(11-24(16)26)25-12-27(32-18(3)31-25)30-17(2)19-5-4-6-20(9-19)22-10-23(28)14-29-13-22/h4-15,17H,28H2,1-3H3,(H,30,31,32)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine has a molecular weight of 435.53 g/mol, XLogP of 6.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(5-amino-3-pyridinyl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 127037327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).