4-N-[[3-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-5-methanimidoyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine

C22H28N8O — CID 123464348

IUPAC4-N-[[3-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-5-methanimidoyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
SMILES[H]/N=C/c1cnc(Nc2cnn(C)c2)nc1NCc1cccc(N2CC(C)OC(C)C2)c1
InChIInChI=1S/C22H28N8O/c1-15-12-30(13-16(2)31-15)20-6-4-5-17(7-20)9-24-21-18(8-23)10-25-22(28-21)27-19-11-26-29(3)14-19/h4-8,10-11,14-16,23H,9,12-13H2,1-3H3,(H2,24,25,27,28)/b23-8+
InChIKeyPPRQWHRAIXKIDI-LIMNOBDPSA-N
MW420.52 g/mol
LogP3.18
Rot. Bonds7

About 4-N-[[3-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-5-methanimidoyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine

4-N-[[3-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-5-methanimidoyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 123464348) has the molecular formula C22H28N8O and a molecular weight of 420.52 g/mol. Its IUPAC name is 4-N-[[3-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-5-methanimidoyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[3-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-5-methanimidoyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
PubChem CID123464348
Molecular FormulaC22H28N8O
Molecular Weight420.52 g/mol
Exact Mass420.24
IUPAC Name4-N-[[3-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-5-methanimidoyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
SMILES[H]/N=C/c1cnc(Nc2cnn(C)c2)nc1NCc1cccc(N2CC(C)OC(C)C2)c1
InChIInChI=1S/C22H28N8O/c1-15-12-30(13-16(2)31-15)20-6-4-5-17(7-20)9-24-21-18(8-23)10-25-22(28-21)27-19-11-26-29(3)14-19/h4-8,10-11,14-16,23H,9,12-13H2,1-3H3,(H2,24,25,27,28)/b23-8+
InChIKeyPPRQWHRAIXKIDI-LIMNOBDPSA-N
XLogP3.18
TPSA103.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one
CID 153010518
(2R,6R)-4-(3-ethylphenyl)-2,6-dimethylmorpholine
CID 165121156
(2S)-4-(3-ethylphenyl)-2,6-dimethylmorpholine
CID 59545911
N-(1-methylpyrazol-4-yl)-1-[(3-piperidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 56932982
4-[(4-hydroxyphenyl)methylamino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
CID 154628243
4-N-(3-aminophenyl)-5-fluoro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 163280558
1-[5-[[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]-2-fluorophenyl]but-3-en-2-one
CID 157131795
N-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(2-methylpyrazolo[4,3-b]pyridin-5-yl)aniline
CID 178129755
4-N-[(3-amino-5-fluorophenyl)methyl]-5-methanimidoyl-2-N-(1-methylpyrazol-4-yl)pyridine-2,4-diamine
CID 144519987
3-[[(1-methylpyrazol-4-yl)amino]methyl]phenol
CID 19627574
N-[3-[[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 144952672
5-methyl-2-N-(4-morpholin-4-ylphenyl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 117086891

Frequently Asked Questions

What is the IUPAC name of 4-N-[[3-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-5-methanimidoyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[3-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-5-methanimidoyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 123464348) is 4-N-[[3-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-5-methanimidoyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[3-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-5-methanimidoyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[3-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-5-methanimidoyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine is [H]/N=C/c1cnc(Nc2cnn(C)c2)nc1NCc1cccc(N2CC(C)OC(C)C2)c1.
What is the InChIKey of 4-N-[[3-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-5-methanimidoyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is PPRQWHRAIXKIDI-LIMNOBDPSA-N. The full InChI is InChI=1S/C22H28N8O/c1-15-12-30(13-16(2)31-15)20-6-4-5-17(7-20)9-24-21-18(8-23)10-25-22(28-21)27-19-11-26-29(3)14-19/h4-8,10-11,14-16,23H,9,12-13H2,1-3H3,(H2,24,25,27,28)/b23-8+.
What are the key properties of 4-N-[[3-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-5-methanimidoyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
4-N-[[3-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-5-methanimidoyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 420.52 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[3-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-5-methanimidoyl-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 123464348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).