4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]morpholine;(Z)-3-cyclopropyliminoprop-1-en-1-amine

C24H27ClFN7O — CID 157044637

IUPAC4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]morpholine;(Z)-3-cyclopropyliminoprop-1-en-1-amine
SMILESCc1nc2nc(N3CCOCC3)nc(-c3ccc(Cl)cc3F)c2nc1C.N/C=C\C=N\C1CC1
InChIInChI=1S/C18H17ClFN5O.C6H10N2/c1-10-11(2)22-17-16(21-10)15(13-4-3-12(19)9-14(13)20)23-18(24-17)25-5-7-26-8-6-25;7-4-1-5-8-6-2-3-6/h3-4,9H,5-8H2,1-2H3;1,4-6H,2-3,7H2/b;4-1-,8-5+
InChIKeyPKVZFTPNTUNBDD-JKWLNEMPSA-N
MW483.98 g/mol
LogP4.02
Rot. Bonds4

About 4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]morpholine;(Z)-3-cyclopropyliminoprop-1-en-1-amine

4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]morpholine;(Z)-3-cyclopropyliminoprop-1-en-1-amine (PubChem CID 157044637) has the molecular formula C24H27ClFN7O and a molecular weight of 483.98 g/mol. Its IUPAC name is 4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]morpholine;(Z)-3-cyclopropyliminoprop-1-en-1-amine.

Molecular Properties

Compound Name4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]morpholine;(Z)-3-cyclopropyliminoprop-1-en-1-amine
PubChem CID157044637
Molecular FormulaC24H27ClFN7O
Molecular Weight483.98 g/mol
Exact Mass483.19
IUPAC Name4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]morpholine;(Z)-3-cyclopropyliminoprop-1-en-1-amine
SMILESCc1nc2nc(N3CCOCC3)nc(-c3ccc(Cl)cc3F)c2nc1C.N/C=C\C=N\C1CC1
InChIInChI=1S/C18H17ClFN5O.C6H10N2/c1-10-11(2)22-17-16(21-10)15(13-4-3-12(19)9-14(13)20)23-18(24-17)25-5-7-26-8-6-25;7-4-1-5-8-6-2-3-6/h3-4,9H,5-8H2,1-2H3;1,4-6H,2-3,7H2/b;4-1-,8-5+
InChIKeyPKVZFTPNTUNBDD-JKWLNEMPSA-N
XLogP4.02
TPSA102.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.98
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2,4-difluorophenyl)-6,7-dimethylpteridin-2-yl]-1,4-oxazepane
CID 166122258
4-(4-chloro-2-fluorophenyl)-2-(4,4-difluoropiperidin-1-yl)-6,7-dimethylpteridine
CID 157044679
7-(4-chloro-2-fluorophenyl)-5-morpholin-4-yl-1,6,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9-tetraen-2-one;(Z)-3-cyclopropyliminoprop-1-en-1-amine
CID 177152157
4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-2-(5-methyl-1,2-oxazol-3-yl)morpholine
CID 166122956
(2R,6S)-4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine
CID 157044918
(2R,6R)-4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholine
CID 157045344
13-(4-chloro-2-fluorophenyl)-11-morpholin-4-yl-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one;(Z)-3-[3-(methoxymethyl)cyclobutyl]iminoprop-1-en-1-amine
CID 177151831
7-(4-chloro-2-fluorophenyl)-N,N-dimethyl-5-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine
CID 168887981
(2R)-4-[4-(4-chloro-2-fluorophenyl)-7-methylpteridin-2-yl]-2-[(3S)-oxolan-3-yl]morpholine
CID 157045623
4-(4-chloro-2-fluorophenyl)-2-[3-(1-cyclopropylpyrazol-4-yl)piperidin-1-yl]-6,7-dimethylpteridine
CID 166834602
1-(difluoromethyl)pyrazole;4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]morpholine
CID 166122147
4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]oxan-4-ol
CID 166122294

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]morpholine;(Z)-3-cyclopropyliminoprop-1-en-1-amine?
The IUPAC name of 4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]morpholine;(Z)-3-cyclopropyliminoprop-1-en-1-amine (CID 157044637) is 4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]morpholine;(Z)-3-cyclopropyliminoprop-1-en-1-amine.
What is the SMILES notation for 4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]morpholine;(Z)-3-cyclopropyliminoprop-1-en-1-amine?
The canonical SMILES for 4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]morpholine;(Z)-3-cyclopropyliminoprop-1-en-1-amine is Cc1nc2nc(N3CCOCC3)nc(-c3ccc(Cl)cc3F)c2nc1C.N/C=C\C=N\C1CC1.
What is the InChIKey of 4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]morpholine;(Z)-3-cyclopropyliminoprop-1-en-1-amine?
The InChIKey is PKVZFTPNTUNBDD-JKWLNEMPSA-N. The full InChI is InChI=1S/C18H17ClFN5O.C6H10N2/c1-10-11(2)22-17-16(21-10)15(13-4-3-12(19)9-14(13)20)23-18(24-17)25-5-7-26-8-6-25;7-4-1-5-8-6-2-3-6/h3-4,9H,5-8H2,1-2H3;1,4-6H,2-3,7H2/b;4-1-,8-5+.
What are the key properties of 4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]morpholine;(Z)-3-cyclopropyliminoprop-1-en-1-amine?
4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]morpholine;(Z)-3-cyclopropyliminoprop-1-en-1-amine has a molecular weight of 483.98 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]morpholine;(Z)-3-cyclopropyliminoprop-1-en-1-amine is sourced from PubChem (CID 157044637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).