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

C25H23N7O — CID 70978742

IUPACN-[(1S)-1-[5-(2-aminopyrimidin-5-yl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cncc(-c3cnc(N)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C25H23N7O/c1-14-13-33-23-5-4-17(7-21(14)23)22-8-24(32-16(3)31-22)30-15(2)18-6-19(10-27-9-18)20-11-28-25(26)29-12-20/h4-13,15H,1-3H3,(H2,26,28,29)(H,30,31,32)/t15-/m0/s1
InChIKeyQLSVKZDDFCHWPB-HNNXBMFYSA-N
MW437.51 g/mol
LogP5.11
Rot. Bonds5

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

N-[(1S)-1-[5-(2-aminopyrimidin-5-yl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (PubChem CID 70978742) has the molecular formula C25H23N7O and a molecular weight of 437.51 g/mol. Its IUPAC name is N-[(1S)-1-[5-(2-aminopyrimidin-5-yl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-[5-(2-aminopyrimidin-5-yl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
PubChem CID70978742
Molecular FormulaC25H23N7O
Molecular Weight437.51 g/mol
Exact Mass437.20
IUPAC NameN-[(1S)-1-[5-(2-aminopyrimidin-5-yl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cncc(-c3cnc(N)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C25H23N7O/c1-14-13-33-23-5-4-17(7-21(14)23)22-8-24(32-16(3)31-22)30-15(2)18-6-19(10-27-9-18)20-11-28-25(26)29-12-20/h4-13,15H,1-3H3,(H2,26,28,29)(H,30,31,32)/t15-/m0/s1
InChIKeyQLSVKZDDFCHWPB-HNNXBMFYSA-N
XLogP5.11
TPSA115.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.51
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(2-aminopyrimidin-5-yl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The IUPAC name of N-[(1S)-1-[5-(2-aminopyrimidin-5-yl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (CID 70978742) is N-[(1S)-1-[5-(2-aminopyrimidin-5-yl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[(1S)-1-[5-(2-aminopyrimidin-5-yl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The canonical SMILES for N-[(1S)-1-[5-(2-aminopyrimidin-5-yl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cncc(-c3cnc(N)nc3)c2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of N-[(1S)-1-[5-(2-aminopyrimidin-5-yl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The InChIKey is QLSVKZDDFCHWPB-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H23N7O/c1-14-13-33-23-5-4-17(7-21(14)23)22-8-24(32-16(3)31-22)30-15(2)18-6-19(10-27-9-18)20-11-28-25(26)29-12-20/h4-13,15H,1-3H3,(H2,26,28,29)(H,30,31,32)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-[5-(2-aminopyrimidin-5-yl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
N-[(1S)-1-[5-(2-aminopyrimidin-5-yl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine has a molecular weight of 437.51 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-(2-aminopyrimidin-5-yl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 70978742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).