5-N-benzyl-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine

C23H24N6O — CID 11729078

IUPAC5-N-benzyl-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine
SMILESCN(Cc1ccccc1)c1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1
InChIInChI=1S/C23H24N6O/c1-28(16-19-5-3-2-4-6-19)22-20(26-17-27-23(22)24)9-7-18-8-10-21(25-15-18)29-11-13-30-14-12-29/h2-6,8,10,15,17H,11-14,16H2,1H3,(H2,24,26,27)
InChIKeyPZKFCRKTLSODBO-UHFFFAOYSA-N
MW400.49 g/mol
LogP2.33
Rot. Bonds4

About 5-N-benzyl-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine

5-N-benzyl-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine (PubChem CID 11729078) has the molecular formula C23H24N6O and a molecular weight of 400.49 g/mol. Its IUPAC name is 5-N-benzyl-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name5-N-benzyl-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine
PubChem CID11729078
Molecular FormulaC23H24N6O
Molecular Weight400.49 g/mol
Exact Mass400.20
IUPAC Name5-N-benzyl-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine
SMILESCN(Cc1ccccc1)c1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1
InChIInChI=1S/C23H24N6O/c1-28(16-19-5-3-2-4-6-19)22-20(26-17-27-23(22)24)9-7-18-8-10-21(25-15-18)29-11-13-30-14-12-29/h2-6,8,10,15,17H,11-14,16H2,1H3,(H2,24,26,27)
InChIKeyPZKFCRKTLSODBO-UHFFFAOYSA-N
XLogP2.33
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-N-benzyl-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine with MolForge

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Related Compounds

Buparlisib
CID 16654980
Fanotaprim
CID 134812633
5-(2-Morpholinopyrimidin-4-yl)pyrimidin-2-amine
CID 53326637
5-(4-(Dimethylamino)phenyl)-6-(6-morpholin-4-ylpyridin-3-ylethynyl)pyrimidin-4-ylamine
CID 11987868
N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyridin-3-yl)pyrimidin-4-amine
CID 3296768
4-Anilinopyrimido[5,4-d]pyrimidine deriv. 6g
CID 5328348
2,4-Disubstituted Pyrimidine 4e
CID 5329434
2,4-Disubstituted Pyrimidine 4f
CID 5329435
Pyrazine-Pyridine Biheteroaryl 52
CID 5330380
4-(4-(4-Fluorophenyl)-1-(3-morpholinopropyl)-1H-imidazol-5-yl)pyrimidin-2-amine
CID 9800117
SB-210313
CID 9885504
5-(2-Morpholin-4-Yl-7-Pyridin-3-Yl-6,7-Dihydro-5h-Pyrrolo[2,3-D]pyrimidin-4-Yl)-Pyrimidin-2-Ylamine
CID 24889936

Frequently Asked Questions

What is the IUPAC name of 5-N-benzyl-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine?
The IUPAC name of 5-N-benzyl-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine (CID 11729078) is 5-N-benzyl-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 5-N-benzyl-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine?
The canonical SMILES for 5-N-benzyl-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine is CN(Cc1ccccc1)c1c(N)ncnc1C#Cc1ccc(N2CCOCC2)nc1.
What is the InChIKey of 5-N-benzyl-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine?
The InChIKey is PZKFCRKTLSODBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O/c1-28(16-19-5-3-2-4-6-19)22-20(26-17-27-23(22)24)9-7-18-8-10-21(25-15-18)29-11-13-30-14-12-29/h2-6,8,10,15,17H,11-14,16H2,1H3,(H2,24,26,27).
What are the key properties of 5-N-benzyl-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine?
5-N-benzyl-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine has a molecular weight of 400.49 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-benzyl-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 11729078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).