4-[5-(3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]morpholine

C23H22N6O — CID 122621739

IUPAC4-[5-(3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]morpholine
SMILESc1ccc(C2CCc3nc4ccc(-c5cnc(N6CCOCC6)nc5)nc4n32)cc1
InChIInChI=1S/C23H22N6O/c1-2-4-16(5-3-1)20-8-9-21-26-19-7-6-18(27-22(19)29(20)21)17-14-24-23(25-15-17)28-10-12-30-13-11-28/h1-7,14-15,20H,8-13H2
InChIKeyPKKGTVZKWRRBLK-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.26
Rot. Bonds3

About 4-[5-(3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]morpholine

4-[5-(3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]morpholine (PubChem CID 122621739) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 4-[5-(3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]morpholine.

Molecular Properties

Compound Name4-[5-(3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]morpholine
PubChem CID122621739
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name4-[5-(3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]morpholine
SMILESc1ccc(C2CCc3nc4ccc(-c5cnc(N6CCOCC6)nc5)nc4n32)cc1
InChIInChI=1S/C23H22N6O/c1-2-4-16(5-3-1)20-8-9-21-26-19-7-6-18(27-22(19)29(20)21)17-14-24-23(25-15-17)28-10-12-30-13-11-28/h1-7,14-15,20H,8-13H2
InChIKeyPKKGTVZKWRRBLK-UHFFFAOYSA-N
XLogP3.26
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[5-(3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]morpholine with MolForge

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Related Compounds

Vs-5584
CID 46912230
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CID 10224714
Gsk-3494245
CID 126571915
Bay-41-8543
CID 9953906
Flt3-IN-3
CID 133081975
n-(2-(1h-Indol-3-yl)ethyl)-9-isopropyl-2-(5-methylpyridin-3-yl)-9h-purin-6-amine
CID 46216378
5H-Pyrrolo(3,2-d)pyrimidine, 2-methyl-4-(4-morpholinyl)-6-phenyl-
CID 3087469
8-(1H-indol-4-yl)-2,6-bis((3R)-3-methylmorpholin-4-yl)-7H-purine
CID 60148794
8-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]-2-[(3S)-3-methylmorpholin-4-yl]-9H-purine
CID 60148924
Vabametkib
CID 73504719
SB-210313
CID 9885504
N2-trans-(4-Amino-cyclohexyl)-N6-(4-morpholin-4-ylmethyl-phenyl)-9-phenyl-9H-purine-2,6-diamine
CID 24762173

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]morpholine?
The IUPAC name of 4-[5-(3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]morpholine (CID 122621739) is 4-[5-(3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]morpholine.
What is the SMILES notation for 4-[5-(3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]morpholine?
The canonical SMILES for 4-[5-(3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]morpholine is c1ccc(C2CCc3nc4ccc(-c5cnc(N6CCOCC6)nc5)nc4n32)cc1.
What is the InChIKey of 4-[5-(3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]morpholine?
The InChIKey is PKKGTVZKWRRBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c1-2-4-16(5-3-1)20-8-9-21-26-19-7-6-18(27-22(19)29(20)21)17-14-24-23(25-15-17)28-10-12-30-13-11-28/h1-7,14-15,20H,8-13H2.
What are the key properties of 4-[5-(3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]morpholine?
4-[5-(3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]morpholine has a molecular weight of 398.47 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]morpholine is sourced from PubChem (CID 122621739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).