5-[4-(dimethylamino)phenyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine

C23H24N6O — CID 11987868

IUPAC5-[4-(dimethylamino)phenyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine
SMILESCN(C)c1ccc(-c2c(N)ncnc2C#Cc2ccc(N3CCOCC3)nc2)cc1
InChIInChI=1S/C23H24N6O/c1-28(2)19-7-5-18(6-8-19)22-20(26-16-27-23(22)24)9-3-17-4-10-21(25-15-17)29-11-13-30-14-12-29/h4-8,10,15-16H,11-14H2,1-2H3,(H2,24,26,27)
InChIKeyAINVOEOJEKKMKB-UHFFFAOYSA-N
MW400.49 g/mol
LogP2.42
Rot. Bonds3

About 5-[4-(dimethylamino)phenyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine

5-[4-(dimethylamino)phenyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine (PubChem CID 11987868) has the molecular formula C23H24N6O and a molecular weight of 400.49 g/mol. Its IUPAC name is 5-[4-(dimethylamino)phenyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[4-(dimethylamino)phenyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine
PubChem CID11987868
Molecular FormulaC23H24N6O
Molecular Weight400.49 g/mol
Exact Mass400.20
IUPAC Name5-[4-(dimethylamino)phenyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine
SMILESCN(C)c1ccc(-c2c(N)ncnc2C#Cc2ccc(N3CCOCC3)nc2)cc1
InChIInChI=1S/C23H24N6O/c1-28(2)19-7-5-18(6-8-19)22-20(26-16-27-23(22)24)9-3-17-4-10-21(25-15-17)29-11-13-30-14-12-29/h4-8,10,15-16H,11-14H2,1-2H3,(H2,24,26,27)
InChIKeyAINVOEOJEKKMKB-UHFFFAOYSA-N
XLogP2.42
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)phenyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine?
The IUPAC name of 5-[4-(dimethylamino)phenyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine (CID 11987868) is 5-[4-(dimethylamino)phenyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine.
What is the SMILES notation for 5-[4-(dimethylamino)phenyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine?
The canonical SMILES for 5-[4-(dimethylamino)phenyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine is CN(C)c1ccc(-c2c(N)ncnc2C#Cc2ccc(N3CCOCC3)nc2)cc1.
What is the InChIKey of 5-[4-(dimethylamino)phenyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine?
The InChIKey is AINVOEOJEKKMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O/c1-28(2)19-7-5-18(6-8-19)22-20(26-16-27-23(22)24)9-3-17-4-10-21(25-15-17)29-11-13-30-14-12-29/h4-8,10,15-16H,11-14H2,1-2H3,(H2,24,26,27).
What are the key properties of 5-[4-(dimethylamino)phenyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine?
5-[4-(dimethylamino)phenyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine has a molecular weight of 400.49 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)phenyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine is sourced from PubChem (CID 11987868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).