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

C23H31Cl2N7O2 — CID 154663189

IUPAC4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-6,8-dihydropteridin-7-one;hydrochloride
SMILESCC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2N(C)CC(=O)N3)CC1)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C23H30ClN7O2.ClH/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(26-14-27-22)28-19(32)13-29(20)3;/h4-7,14-15,18,25H,8-13H2,1-3H3,(H,26,27,28,32);1H/t18-;/m1./s1
InChIKeyPLWWTXSONLTEJK-GMUIIQOCSA-N
MW508.45 g/mol
LogP2.37
Rot. Bonds6

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

4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-6,8-dihydropteridin-7-one;hydrochloride (PubChem CID 154663189) has the molecular formula C23H31Cl2N7O2 and a molecular weight of 508.45 g/mol. Its IUPAC name is 4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-6,8-dihydropteridin-7-one;hydrochloride.

Molecular Properties

Compound Name4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-6,8-dihydropteridin-7-one;hydrochloride
PubChem CID154663189
Molecular FormulaC23H31Cl2N7O2
Molecular Weight508.45 g/mol
Exact Mass507.19
IUPAC Name4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-6,8-dihydropteridin-7-one;hydrochloride
SMILESCC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2N(C)CC(=O)N3)CC1)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C23H30ClN7O2.ClH/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(26-14-27-22)28-19(32)13-29(20)3;/h4-7,14-15,18,25H,8-13H2,1-3H3,(H,26,27,28,32);1H/t18-;/m1./s1
InChIKeyPLWWTXSONLTEJK-GMUIIQOCSA-N
XLogP2.37
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-6,8-dihydropteridin-7-one;hydrochloride?
The IUPAC name of 4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-6,8-dihydropteridin-7-one;hydrochloride (CID 154663189) is 4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-6,8-dihydropteridin-7-one;hydrochloride.
What is the SMILES notation for 4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-6,8-dihydropteridin-7-one;hydrochloride?
The canonical SMILES for 4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-6,8-dihydropteridin-7-one;hydrochloride is CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2N(C)CC(=O)N3)CC1)c1ccc(Cl)cc1.Cl.
What is the InChIKey of 4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-6,8-dihydropteridin-7-one;hydrochloride?
The InChIKey is PLWWTXSONLTEJK-GMUIIQOCSA-N. The full InChI is InChI=1S/C23H30ClN7O2.ClH/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(26-14-27-22)28-19(32)13-29(20)3;/h4-7,14-15,18,25H,8-13H2,1-3H3,(H,26,27,28,32);1H/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-6,8-dihydropteridin-7-one;hydrochloride?
4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-6,8-dihydropteridin-7-one;hydrochloride has a molecular weight of 508.45 g/mol, XLogP of 2.37, 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-6,8-dihydropteridin-7-one;hydrochloride is sourced from PubChem (CID 154663189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).