4-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide

C26H24N6O2 — CID 164612682

IUPAC4-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(Nc3nccc(N4CCc5ccccc5C4)n3)cc2)ccn1
InChIInChI=1S/C26H24N6O2/c1-27-25(33)23-16-22(10-13-28-23)34-21-8-6-20(7-9-21)30-26-29-14-11-24(31-26)32-15-12-18-4-2-3-5-19(18)17-32/h2-11,13-14,16H,12,15,17H2,1H3,(H,27,33)(H,29,30,31)
InChIKeyNJKWFSAWZFUDAJ-UHFFFAOYSA-N
MW452.52 g/mol
LogP4.33
Rot. Bonds6

About 4-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide

4-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 164612682) has the molecular formula C26H24N6O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 4-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID164612682
Molecular FormulaC26H24N6O2
Molecular Weight452.52 g/mol
Exact Mass452.20
IUPAC Name4-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(Nc3nccc(N4CCc5ccccc5C4)n3)cc2)ccn1
InChIInChI=1S/C26H24N6O2/c1-27-25(33)23-16-22(10-13-28-23)34-21-8-6-20(7-9-21)30-26-29-14-11-24(31-26)32-15-12-18-4-2-3-5-19(18)17-32/h2-11,13-14,16H,12,15,17H2,1H3,(H,27,33)(H,29,30,31)
InChIKeyNJKWFSAWZFUDAJ-UHFFFAOYSA-N
XLogP4.33
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide (CID 164612682) is 4-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(Nc3nccc(N4CCc5ccccc5C4)n3)cc2)ccn1.
What is the InChIKey of 4-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is NJKWFSAWZFUDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2/c1-27-25(33)23-16-22(10-13-28-23)34-21-8-6-20(7-9-21)30-26-29-14-11-24(31-26)32-15-12-18-4-2-3-5-19(18)17-32/h2-11,13-14,16H,12,15,17H2,1H3,(H,27,33)(H,29,30,31).
What are the key properties of 4-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 452.52 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 164612682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).