(2R)-2-[(2-chloro-7H-purin-6-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one

C18H19ClN6OS — CID 40900749

IUPAC(2R)-2-[(2-chloro-7H-purin-6-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESC[C@@H](Sc1nc(Cl)nc2nc[nH]c12)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H19ClN6OS/c1-12(27-16-14-15(21-11-20-14)22-18(19)23-16)17(26)25-9-7-24(8-10-25)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,20,21,22,23)/t12-/m1/s1
InChIKeyDWEYXIGIHYSMMU-GFCCVEGCSA-N
MW402.91 g/mol
LogP2.84
Rot. Bonds4

About (2R)-2-[(2-chloro-7H-purin-6-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one

(2R)-2-[(2-chloro-7H-purin-6-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one (PubChem CID 40900749) has the molecular formula C18H19ClN6OS and a molecular weight of 402.91 g/mol. Its IUPAC name is (2R)-2-[(2-chloro-7H-purin-6-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-[(2-chloro-7H-purin-6-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
PubChem CID40900749
Molecular FormulaC18H19ClN6OS
Molecular Weight402.91 g/mol
Exact Mass402.10
IUPAC Name(2R)-2-[(2-chloro-7H-purin-6-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESC[C@@H](Sc1nc(Cl)nc2nc[nH]c12)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H19ClN6OS/c1-12(27-16-14-15(21-11-20-14)22-18(19)23-16)17(26)25-9-7-24(8-10-25)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,20,21,22,23)/t12-/m1/s1
InChIKeyDWEYXIGIHYSMMU-GFCCVEGCSA-N
XLogP2.84
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(2-chloro-7H-purin-6-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one with MolForge

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Related Compounds

2-(2-cyclopropylquinazolin-4-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 24579367
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CID 51280487
(2S)-1-(4-phenylpiperazin-1-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propan-1-one
CID 41354285
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 39073793
2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 51235450
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 7759872
(2R)-1,2-bis(4-phenylpiperazin-1-yl)propan-1-one
CID 9250288
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 10668383
(2S)-2-(4-chloroanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 25351776
1-[4-(2-amino-7H-purin-6-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 166212074
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 55422790
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(3-chlorophenyl)sulfanylpropan-1-one
CID 10644381

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chloro-7H-purin-6-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2R)-2-[(2-chloro-7H-purin-6-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one (CID 40900749) is (2R)-2-[(2-chloro-7H-purin-6-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2R)-2-[(2-chloro-7H-purin-6-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2R)-2-[(2-chloro-7H-purin-6-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one is C[C@@H](Sc1nc(Cl)nc2nc[nH]c12)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (2R)-2-[(2-chloro-7H-purin-6-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The InChIKey is DWEYXIGIHYSMMU-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H19ClN6OS/c1-12(27-16-14-15(21-11-20-14)22-18(19)23-16)17(26)25-9-7-24(8-10-25)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,20,21,22,23)/t12-/m1/s1.
What are the key properties of (2R)-2-[(2-chloro-7H-purin-6-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
(2R)-2-[(2-chloro-7H-purin-6-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one has a molecular weight of 402.91 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-chloro-7H-purin-6-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 40900749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).