4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

C26H33ClN6O2 — CID 168727476

IUPAC4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)NC[C@@H](C(=O)N1C2CCC1CN(c1ncnc3c1C(C)(C)C(=O)N3)C2)c1ccc(Cl)cc1
InChIInChI=1S/C26H33ClN6O2/c1-15(2)28-11-20(16-5-7-17(27)8-6-16)24(34)33-18-9-10-19(33)13-32(12-18)23-21-22(29-14-30-23)31-25(35)26(21,3)4/h5-8,14-15,18-20,28H,9-13H2,1-4H3,(H,29,30,31,35)/t18?,19?,20-/m1/s1
InChIKeyVOGKUDXVEYJYBO-SOAGJPPSSA-N
MW497.04 g/mol
LogP3.32
Rot. Bonds6

About 4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 168727476) has the molecular formula C26H33ClN6O2 and a molecular weight of 497.04 g/mol. Its IUPAC name is 4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID168727476
Molecular FormulaC26H33ClN6O2
Molecular Weight497.04 g/mol
Exact Mass496.24
IUPAC Name4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)NC[C@@H](C(=O)N1C2CCC1CN(c1ncnc3c1C(C)(C)C(=O)N3)C2)c1ccc(Cl)cc1
InChIInChI=1S/C26H33ClN6O2/c1-15(2)28-11-20(16-5-7-17(27)8-6-16)24(34)33-18-9-10-19(33)13-32(12-18)23-21-22(29-14-30-23)31-25(35)26(21,3)4/h5-8,14-15,18-20,28H,9-13H2,1-4H3,(H,29,30,31,35)/t18?,19?,20-/m1/s1
InChIKeyVOGKUDXVEYJYBO-SOAGJPPSSA-N
XLogP3.32
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.04
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 168727476) is 4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)NC[C@@H](C(=O)N1C2CCC1CN(c1ncnc3c1C(C)(C)C(=O)N3)C2)c1ccc(Cl)cc1.
What is the InChIKey of 4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is VOGKUDXVEYJYBO-SOAGJPPSSA-N. The full InChI is InChI=1S/C26H33ClN6O2/c1-15(2)28-11-20(16-5-7-17(27)8-6-16)24(34)33-18-9-10-19(33)13-32(12-18)23-21-22(29-14-30-23)31-25(35)26(21,3)4/h5-8,14-15,18-20,28H,9-13H2,1-4H3,(H,29,30,31,35)/t18?,19?,20-/m1/s1.
What are the key properties of 4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 497.04 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 168727476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).