5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide

C28H25N5O2 — CID 127035928

IUPAC5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cncc(C(N)=O)c3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C28H25N5O2/c1-16-15-35-26-8-7-21(11-24(16)26)25-12-27(33-18(3)32-25)31-17(2)19-5-4-6-20(9-19)22-10-23(28(29)34)14-30-13-22/h4-15,17H,1-3H3,(H2,29,34)(H,31,32,33)/t17-/m0/s1
InChIKeyYZJQKSYMSQEFHN-KRWDZBQOSA-N
MW463.54 g/mol
LogP5.84
Rot. Bonds6

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

5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide (PubChem CID 127035928) has the molecular formula C28H25N5O2 and a molecular weight of 463.54 g/mol. Its IUPAC name is 5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide
PubChem CID127035928
Molecular FormulaC28H25N5O2
Molecular Weight463.54 g/mol
Exact Mass463.20
IUPAC Name5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide
SMILESCc1nc(N[C@@H](C)c2cccc(-c3cncc(C(N)=O)c3)c2)cc(-c2ccc3occ(C)c3c2)n1
InChIInChI=1S/C28H25N5O2/c1-16-15-35-26-8-7-21(11-24(16)26)25-12-27(33-18(3)32-25)31-17(2)19-5-4-6-20(9-19)22-10-23(28(29)34)14-30-13-22/h4-15,17H,1-3H3,(H2,29,34)(H,31,32,33)/t17-/m0/s1
InChIKeyYZJQKSYMSQEFHN-KRWDZBQOSA-N
XLogP5.84
TPSA106.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide (CID 127035928) is 5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide is Cc1nc(N[C@@H](C)c2cccc(-c3cncc(C(N)=O)c3)c2)cc(-c2ccc3occ(C)c3c2)n1.
What is the InChIKey of 5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide?
The InChIKey is YZJQKSYMSQEFHN-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H25N5O2/c1-16-15-35-26-8-7-21(11-24(16)26)25-12-27(33-18(3)32-25)31-17(2)19-5-4-6-20(9-19)22-10-23(28(29)34)14-30-13-22/h4-15,17H,1-3H3,(H2,29,34)(H,31,32,33)/t17-/m0/s1.
What are the key properties of 5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide?
5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide has a molecular weight of 463.54 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1S)-1-[[2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-yl]amino]ethyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 127035928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).