5-[[(2-chlorophenyl)methyl-methylamino]methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine

C24H25ClN6O — CID 10939284

IUPAC5-[[(2-chlorophenyl)methyl-methylamino]methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine
SMILESCN(Cc1ccccc1Cl)Cc1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1
InChIInChI=1S/C24H25ClN6O/c1-30(15-19-4-2-3-5-21(19)25)16-20-22(28-17-29-24(20)26)8-6-18-7-9-23(27-14-18)31-10-12-32-13-11-31/h2-5,7,9,14,17H,10-13,15-16H2,1H3,(H2,26,28,29)
InChIKeyUIICLAHLPZXQHB-UHFFFAOYSA-N
MW448.96 g/mol
LogP2.98
Rot. Bonds5

About 5-[[(2-chlorophenyl)methyl-methylamino]methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine

5-[[(2-chlorophenyl)methyl-methylamino]methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine (PubChem CID 10939284) has the molecular formula C24H25ClN6O and a molecular weight of 448.96 g/mol. Its IUPAC name is 5-[[(2-chlorophenyl)methyl-methylamino]methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[[(2-chlorophenyl)methyl-methylamino]methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine
PubChem CID10939284
Molecular FormulaC24H25ClN6O
Molecular Weight448.96 g/mol
Exact Mass448.18
IUPAC Name5-[[(2-chlorophenyl)methyl-methylamino]methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine
SMILESCN(Cc1ccccc1Cl)Cc1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1
InChIInChI=1S/C24H25ClN6O/c1-30(15-19-4-2-3-5-21(19)25)16-20-22(28-17-29-24(20)26)8-6-18-7-9-23(27-14-18)31-10-12-32-13-11-31/h2-5,7,9,14,17H,10-13,15-16H2,1H3,(H2,26,28,29)
InChIKeyUIICLAHLPZXQHB-UHFFFAOYSA-N
XLogP2.98
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.96
LogP ≤ 52.98
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-[[(2-chlorophenyl)methyl-methylamino]methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine?
The IUPAC name of 5-[[(2-chlorophenyl)methyl-methylamino]methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine (CID 10939284) is 5-[[(2-chlorophenyl)methyl-methylamino]methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine.
What is the SMILES notation for 5-[[(2-chlorophenyl)methyl-methylamino]methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine?
The canonical SMILES for 5-[[(2-chlorophenyl)methyl-methylamino]methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine is CN(Cc1ccccc1Cl)Cc1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1.
What is the InChIKey of 5-[[(2-chlorophenyl)methyl-methylamino]methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine?
The InChIKey is UIICLAHLPZXQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O/c1-30(15-19-4-2-3-5-21(19)25)16-20-22(28-17-29-24(20)26)8-6-18-7-9-23(27-14-18)31-10-12-32-13-11-31/h2-5,7,9,14,17H,10-13,15-16H2,1H3,(H2,26,28,29).
What are the key properties of 5-[[(2-chlorophenyl)methyl-methylamino]methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine?
5-[[(2-chlorophenyl)methyl-methylamino]methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine has a molecular weight of 448.96 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-chlorophenyl)methyl-methylamino]methyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine is sourced from PubChem (CID 10939284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).