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

C26H23ClN6O — CID 127024440

IUPACN-[(1S)-1-[5-(5-amino-6-chloro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cncc(-c3cnc(Cl)c(N)c3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C26H23ClN6O/c1-14-13-34-24-5-4-17(7-21(14)24)23-9-25(33-16(3)32-23)31-15(2)18-6-19(11-29-10-18)20-8-22(28)26(27)30-12-20/h4-13,15H,28H2,1-3H3,(H,31,32,33)/t15-/m0/s1
InChIKeyFCIVXTHJYIJTAT-HNNXBMFYSA-N
MW470.96 g/mol
LogP6.37
Rot. Bonds5

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

N-[(1S)-1-[5-(5-amino-6-chloro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (PubChem CID 127024440) has the molecular formula C26H23ClN6O and a molecular weight of 470.96 g/mol. Its IUPAC name is N-[(1S)-1-[5-(5-amino-6-chloro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-[5-(5-amino-6-chloro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
PubChem CID127024440
Molecular FormulaC26H23ClN6O
Molecular Weight470.96 g/mol
Exact Mass470.16
IUPAC NameN-[(1S)-1-[5-(5-amino-6-chloro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
SMILESCc1nc(N[C@@H](C)c2cncc(-c3cnc(Cl)c(N)c3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C26H23ClN6O/c1-14-13-34-24-5-4-17(7-21(14)24)23-9-25(33-16(3)32-23)31-15(2)18-6-19(11-29-10-18)20-8-22(28)26(27)30-12-20/h4-13,15H,28H2,1-3H3,(H,31,32,33)/t15-/m0/s1
InChIKeyFCIVXTHJYIJTAT-HNNXBMFYSA-N
XLogP6.37
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.96
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(5-amino-6-chloro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The IUPAC name of N-[(1S)-1-[5-(5-amino-6-chloro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine (CID 127024440) is N-[(1S)-1-[5-(5-amino-6-chloro-3-pyridinyl)-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-(5-amino-6-chloro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The canonical SMILES for N-[(1S)-1-[5-(5-amino-6-chloro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cncc(-c3cnc(Cl)c(N)c3)c2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of N-[(1S)-1-[5-(5-amino-6-chloro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
The InChIKey is FCIVXTHJYIJTAT-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H23ClN6O/c1-14-13-34-24-5-4-17(7-21(14)24)23-9-25(33-16(3)32-23)31-15(2)18-6-19(11-29-10-18)20-8-22(28)26(27)30-12-20/h4-13,15H,28H2,1-3H3,(H,31,32,33)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-[5-(5-amino-6-chloro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine?
N-[(1S)-1-[5-(5-amino-6-chloro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine has a molecular weight of 470.96 g/mol, XLogP of 6.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-(5-amino-6-chloro-3-pyridinyl)-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 127024440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).