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

C25H32ClN7O2 — CID 166848766

IUPAC4-[(1R,6S,7S)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-7-methyl-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]2[C@H](C)[C@@H]21)c1ccc(Cl)cc1
InChIInChI=1S/C25H32ClN7O2/c1-14(2)27-11-18(16-5-7-17(26)8-6-16)25(35)33-10-9-32(20-15(3)21(20)33)24-22-23(28-13-29-24)30-19(34)12-31(22)4/h5-8,13-15,18,20-21,27H,9-12H2,1-4H3,(H,28,29,30,34)/t15-,18+,20+,21-/m0/s1
InChIKeySSXGFZLIBQGAGE-SKRQURTPSA-N
MW498.03 g/mol
LogP2.34
Rot. Bonds6

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

4-[(1R,6S,7S)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-7-methyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydropteridin-7-one (PubChem CID 166848766) has the molecular formula C25H32ClN7O2 and a molecular weight of 498.03 g/mol. Its IUPAC name is 4-[(1R,6S,7S)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-7-methyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydropteridin-7-one.

Molecular Properties

Compound Name4-[(1R,6S,7S)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-7-methyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydropteridin-7-one
PubChem CID166848766
Molecular FormulaC25H32ClN7O2
Molecular Weight498.03 g/mol
Exact Mass497.23
IUPAC Name4-[(1R,6S,7S)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-7-methyl-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]2[C@H](C)[C@@H]21)c1ccc(Cl)cc1
InChIInChI=1S/C25H32ClN7O2/c1-14(2)27-11-18(16-5-7-17(26)8-6-16)25(35)33-10-9-32(20-15(3)21(20)33)24-22-23(28-13-29-24)30-19(34)12-31(22)4/h5-8,13-15,18,20-21,27H,9-12H2,1-4H3,(H,28,29,30,34)/t15-,18+,20+,21-/m0/s1
InChIKeySSXGFZLIBQGAGE-SKRQURTPSA-N
XLogP2.34
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.03
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,6S,7S)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-7-methyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydropteridin-7-one?
The IUPAC name of 4-[(1R,6S,7S)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-7-methyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydropteridin-7-one (CID 166848766) is 4-[(1R,6S,7S)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-7-methyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydropteridin-7-one.
What is the SMILES notation for 4-[(1R,6S,7S)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-7-methyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydropteridin-7-one?
The canonical SMILES for 4-[(1R,6S,7S)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-7-methyl-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]2[C@H](C)[C@@H]21)c1ccc(Cl)cc1.
What is the InChIKey of 4-[(1R,6S,7S)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-7-methyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydropteridin-7-one?
The InChIKey is SSXGFZLIBQGAGE-SKRQURTPSA-N. The full InChI is InChI=1S/C25H32ClN7O2/c1-14(2)27-11-18(16-5-7-17(26)8-6-16)25(35)33-10-9-32(20-15(3)21(20)33)24-22-23(28-13-29-24)30-19(34)12-31(22)4/h5-8,13-15,18,20-21,27H,9-12H2,1-4H3,(H,28,29,30,34)/t15-,18+,20+,21-/m0/s1.
What are the key properties of 4-[(1R,6S,7S)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-7-methyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydropteridin-7-one?
4-[(1R,6S,7S)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-7-methyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydropteridin-7-one has a molecular weight of 498.03 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,6S,7S)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-7-methyl-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydropteridin-7-one is sourced from PubChem (CID 166848766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).