2-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]-2,3-dimethylbutanamide

C27H28N6O2 — CID 67987923

IUPAC2-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]-2,3-dimethylbutanamide
SMILESCOc1cncc(-c2ccc(NC(=O)C(C)(c3ccc(-c4cnc(N)nc4)cc3)C(C)C)nc2)c1
InChIInChI=1S/C27H28N6O2/c1-17(2)27(3,22-8-5-18(6-9-22)21-14-31-26(28)32-15-21)25(34)33-24-10-7-19(13-30-24)20-11-23(35-4)16-29-12-20/h5-17H,1-4H3,(H2,28,31,32)(H,30,33,34)
InChIKeyBFLROJVEZNIXFR-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.74
Rot. Bonds7

About 2-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]-2,3-dimethylbutanamide

2-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]-2,3-dimethylbutanamide (PubChem CID 67987923) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]-2,3-dimethylbutanamide.

Molecular Properties

Compound Name2-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]-2,3-dimethylbutanamide
PubChem CID67987923
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name2-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]-2,3-dimethylbutanamide
SMILESCOc1cncc(-c2ccc(NC(=O)C(C)(c3ccc(-c4cnc(N)nc4)cc3)C(C)C)nc2)c1
InChIInChI=1S/C27H28N6O2/c1-17(2)27(3,22-8-5-18(6-9-22)21-14-31-26(28)32-15-21)25(34)33-24-10-7-19(13-30-24)20-11-23(35-4)16-29-12-20/h5-17H,1-4H3,(H2,28,31,32)(H,30,33,34)
InChIKeyBFLROJVEZNIXFR-UHFFFAOYSA-N
XLogP4.74
TPSA115.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]-2,3-dimethylbutanamide?
The IUPAC name of 2-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]-2,3-dimethylbutanamide (CID 67987923) is 2-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]-2,3-dimethylbutanamide.
What is the SMILES notation for 2-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]-2,3-dimethylbutanamide?
The canonical SMILES for 2-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]-2,3-dimethylbutanamide is COc1cncc(-c2ccc(NC(=O)C(C)(c3ccc(-c4cnc(N)nc4)cc3)C(C)C)nc2)c1.
What is the InChIKey of 2-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]-2,3-dimethylbutanamide?
The InChIKey is BFLROJVEZNIXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-17(2)27(3,22-8-5-18(6-9-22)21-14-31-26(28)32-15-21)25(34)33-24-10-7-19(13-30-24)20-11-23(35-4)16-29-12-20/h5-17H,1-4H3,(H2,28,31,32)(H,30,33,34).
What are the key properties of 2-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]-2,3-dimethylbutanamide?
2-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]-2,3-dimethylbutanamide has a molecular weight of 468.56 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]-2,3-dimethylbutanamide is sourced from PubChem (CID 67987923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).