4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydropteridin-7-one

C24H30ClN7O2 — CID 164762103

IUPAC4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydropteridin-7-one
SMILESCC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2N(C)CC(=O)N3)[C@H]2C[C@H]21)c1ccc(Cl)cc1
InChIInChI=1S/C24H30ClN7O2/c1-14(2)26-11-17(15-4-6-16(25)7-5-15)24(34)32-9-8-31(18-10-19(18)32)23-21-22(27-13-28-23)29-20(33)12-30(21)3/h4-7,13-14,17-19,26H,8-12H2,1-3H3,(H,27,28,29,33)/t17-,18+,19-/m1/s1
InChIKeyVWPGAXIXIAUWJK-CEXWTWQISA-N
MW484.00 g/mol
LogP2.09
Rot. Bonds6

About 4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydropteridin-7-one

4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydropteridin-7-one (PubChem CID 164762103) has the molecular formula C24H30ClN7O2 and a molecular weight of 484.00 g/mol. Its IUPAC name is 4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydropteridin-7-one.

Molecular Properties

Compound Name4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydropteridin-7-one
PubChem CID164762103
Molecular FormulaC24H30ClN7O2
Molecular Weight484.00 g/mol
Exact Mass483.21
IUPAC Name4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydropteridin-7-one
SMILESCC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2N(C)CC(=O)N3)[C@H]2C[C@H]21)c1ccc(Cl)cc1
InChIInChI=1S/C24H30ClN7O2/c1-14(2)26-11-17(15-4-6-16(25)7-5-15)24(34)32-9-8-31(18-10-19(18)32)23-21-22(27-13-28-23)29-20(33)12-30(21)3/h4-7,13-14,17-19,26H,8-12H2,1-3H3,(H,27,28,29,33)/t17-,18+,19-/m1/s1
InChIKeyVWPGAXIXIAUWJK-CEXWTWQISA-N
XLogP2.09
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydropteridin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydropteridin-7-one?
The IUPAC name of 4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydropteridin-7-one (CID 164762103) is 4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydropteridin-7-one.
What is the SMILES notation for 4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydropteridin-7-one?
The canonical SMILES for 4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydropteridin-7-one is CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2N(C)CC(=O)N3)[C@H]2C[C@H]21)c1ccc(Cl)cc1.
What is the InChIKey of 4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydropteridin-7-one?
The InChIKey is VWPGAXIXIAUWJK-CEXWTWQISA-N. The full InChI is InChI=1S/C24H30ClN7O2/c1-14(2)26-11-17(15-4-6-16(25)7-5-15)24(34)32-9-8-31(18-10-19(18)32)23-21-22(27-13-28-23)29-20(33)12-30(21)3/h4-7,13-14,17-19,26H,8-12H2,1-3H3,(H,27,28,29,33)/t17-,18+,19-/m1/s1.
What are the key properties of 4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydropteridin-7-one?
4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydropteridin-7-one has a molecular weight of 484.00 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydropteridin-7-one is sourced from PubChem (CID 164762103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).