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

C23H30ClN7O2 — CID 154663184

IUPAC4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-7,8-dihydropteridin-6-one
SMILESCC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2N(C)C(=O)CN3)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C23H30ClN7O2/c1-15(2)25-12-18(16-4-6-17(24)7-5-16)23(33)31-10-8-30(9-11-31)22-20-21(27-14-28-22)26-13-19(32)29(20)3/h4-7,14-15,18,25H,8-13H2,1-3H3,(H,26,27,28)/t18-/m1/s1
InChIKeyTXIKLFZDDZQLFG-GOSISDBHSA-N
MW471.99 g/mol
LogP1.95
Rot. Bonds6

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

4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-7,8-dihydropteridin-6-one (PubChem CID 154663184) has the molecular formula C23H30ClN7O2 and a molecular weight of 471.99 g/mol. Its IUPAC name is 4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-7,8-dihydropteridin-6-one.

Molecular Properties

Compound Name4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-7,8-dihydropteridin-6-one
PubChem CID154663184
Molecular FormulaC23H30ClN7O2
Molecular Weight471.99 g/mol
Exact Mass471.21
IUPAC Name4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-7,8-dihydropteridin-6-one
SMILESCC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2N(C)C(=O)CN3)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C23H30ClN7O2/c1-15(2)25-12-18(16-4-6-17(24)7-5-16)23(33)31-10-8-30(9-11-31)22-20-21(27-14-28-22)26-13-19(32)29(20)3/h4-7,14-15,18,25H,8-13H2,1-3H3,(H,26,27,28)/t18-/m1/s1
InChIKeyTXIKLFZDDZQLFG-GOSISDBHSA-N
XLogP1.95
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(5R)-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-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 154663238
(2S)-2-(4-chlorophenyl)-1-[4-[(5S)-5-ethenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 58458278
4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-6,8-dihydropteridin-7-one;hydrochloride
CID 154663189
(5R)-4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(cyclopropylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 154663193
Akt-IN-13
CID 154663213
(5R)-4-[3-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 155038014
(4S)-5-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 155038021
(5R)-4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 155038026
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
(5R)-4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-(trifluoromethyl)-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
CID 164762118
(4S)-5-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-4-methyl-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 164762142
4-[8-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-methyl-6,8-dihydropteridin-7-one;formic acid
CID 165095065

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-7,8-dihydropteridin-6-one?
The IUPAC name of 4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-7,8-dihydropteridin-6-one (CID 154663184) is 4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-7,8-dihydropteridin-6-one.
What is the SMILES notation for 4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-7,8-dihydropteridin-6-one?
The canonical SMILES for 4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-7,8-dihydropteridin-6-one is CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2N(C)C(=O)CN3)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-7,8-dihydropteridin-6-one?
The InChIKey is TXIKLFZDDZQLFG-GOSISDBHSA-N. The full InChI is InChI=1S/C23H30ClN7O2/c1-15(2)25-12-18(16-4-6-17(24)7-5-16)23(33)31-10-8-30(9-11-31)22-20-21(27-14-28-22)26-13-19(32)29(20)3/h4-7,14-15,18,25H,8-13H2,1-3H3,(H,26,27,28)/t18-/m1/s1.
What are the key properties of 4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-7,8-dihydropteridin-6-one?
4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-7,8-dihydropteridin-6-one has a molecular weight of 471.99 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-7,8-dihydropteridin-6-one is sourced from PubChem (CID 154663184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).