N-[(4-methylmorpholin-2-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine

C24H28N8O — CID 121357805

IUPACN-[(4-methylmorpholin-2-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCN1CCOC(CNc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)C1
InChIInChI=1S/C24H28N8O/c1-30-7-8-33-21(16-30)12-25-24-22(20-11-28-32(3)15-20)13-26-23(29-24)18-6-4-5-17(9-18)19-10-27-31(2)14-19/h4-6,9-11,13-15,21H,7-8,12,16H2,1-3H3,(H,25,26,29)
InChIKeyOVSBUHZVZDQGES-UHFFFAOYSA-N
MW444.54 g/mol
LogP2.69
Rot. Bonds6

About N-[(4-methylmorpholin-2-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine

N-[(4-methylmorpholin-2-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine (PubChem CID 121357805) has the molecular formula C24H28N8O and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[(4-methylmorpholin-2-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4-methylmorpholin-2-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
PubChem CID121357805
Molecular FormulaC24H28N8O
Molecular Weight444.54 g/mol
Exact Mass444.24
IUPAC NameN-[(4-methylmorpholin-2-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCN1CCOC(CNc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)C1
InChIInChI=1S/C24H28N8O/c1-30-7-8-33-21(16-30)12-25-24-22(20-11-28-32(3)15-20)13-26-23(29-24)18-6-4-5-17(9-18)19-10-27-31(2)14-19/h4-6,9-11,13-15,21H,7-8,12,16H2,1-3H3,(H,25,26,29)
InChIKeyOVSBUHZVZDQGES-UHFFFAOYSA-N
XLogP2.69
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylmorpholin-2-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of N-[(4-methylmorpholin-2-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine (CID 121357805) is N-[(4-methylmorpholin-2-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for N-[(4-methylmorpholin-2-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for N-[(4-methylmorpholin-2-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine is CN1CCOC(CNc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)C1.
What is the InChIKey of N-[(4-methylmorpholin-2-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The InChIKey is OVSBUHZVZDQGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O/c1-30-7-8-33-21(16-30)12-25-24-22(20-11-28-32(3)15-20)13-26-23(29-24)18-6-4-5-17(9-18)19-10-27-31(2)14-19/h4-6,9-11,13-15,21H,7-8,12,16H2,1-3H3,(H,25,26,29).
What are the key properties of N-[(4-methylmorpholin-2-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
N-[(4-methylmorpholin-2-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine has a molecular weight of 444.54 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylmorpholin-2-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 121357805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).