2-(4-methylsulfonylpiperazin-1-yl)-N-[(1S)-1-phenylethyl]quinazolin-4-amine

C21H25N5O2S — CID 1090838

IUPAC2-(4-methylsulfonylpiperazin-1-yl)-N-[(1S)-1-phenylethyl]quinazolin-4-amine
SMILESC[C@H](Nc1nc(N2CCN(S(C)(=O)=O)CC2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C21H25N5O2S/c1-16(17-8-4-3-5-9-17)22-20-18-10-6-7-11-19(18)23-21(24-20)25-12-14-26(15-13-25)29(2,27)28/h3-11,16H,12-15H2,1-2H3,(H,22,23,24)/t16-/m0/s1
InChIKeyJFXSYJJCDCLNHT-INIZCTEOSA-N
MW411.53 g/mol
LogP2.88
Rot. Bonds5

About 2-(4-methylsulfonylpiperazin-1-yl)-N-[(1S)-1-phenylethyl]quinazolin-4-amine

2-(4-methylsulfonylpiperazin-1-yl)-N-[(1S)-1-phenylethyl]quinazolin-4-amine (PubChem CID 1090838) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-(4-methylsulfonylpiperazin-1-yl)-N-[(1S)-1-phenylethyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(4-methylsulfonylpiperazin-1-yl)-N-[(1S)-1-phenylethyl]quinazolin-4-amine
PubChem CID1090838
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name2-(4-methylsulfonylpiperazin-1-yl)-N-[(1S)-1-phenylethyl]quinazolin-4-amine
SMILESC[C@H](Nc1nc(N2CCN(S(C)(=O)=O)CC2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C21H25N5O2S/c1-16(17-8-4-3-5-9-17)22-20-18-10-6-7-11-19(18)23-21(24-20)25-12-14-26(15-13-25)29(2,27)28/h3-11,16H,12-15H2,1-2H3,(H,22,23,24)/t16-/m0/s1
InChIKeyJFXSYJJCDCLNHT-INIZCTEOSA-N
XLogP2.88
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylpiperazin-1-yl)-N-[(1S)-1-phenylethyl]quinazolin-4-amine?
The IUPAC name of 2-(4-methylsulfonylpiperazin-1-yl)-N-[(1S)-1-phenylethyl]quinazolin-4-amine (CID 1090838) is 2-(4-methylsulfonylpiperazin-1-yl)-N-[(1S)-1-phenylethyl]quinazolin-4-amine.
What is the SMILES notation for 2-(4-methylsulfonylpiperazin-1-yl)-N-[(1S)-1-phenylethyl]quinazolin-4-amine?
The canonical SMILES for 2-(4-methylsulfonylpiperazin-1-yl)-N-[(1S)-1-phenylethyl]quinazolin-4-amine is C[C@H](Nc1nc(N2CCN(S(C)(=O)=O)CC2)nc2ccccc12)c1ccccc1.
What is the InChIKey of 2-(4-methylsulfonylpiperazin-1-yl)-N-[(1S)-1-phenylethyl]quinazolin-4-amine?
The InChIKey is JFXSYJJCDCLNHT-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-16(17-8-4-3-5-9-17)22-20-18-10-6-7-11-19(18)23-21(24-20)25-12-14-26(15-13-25)29(2,27)28/h3-11,16H,12-15H2,1-2H3,(H,22,23,24)/t16-/m0/s1.
What are the key properties of 2-(4-methylsulfonylpiperazin-1-yl)-N-[(1S)-1-phenylethyl]quinazolin-4-amine?
2-(4-methylsulfonylpiperazin-1-yl)-N-[(1S)-1-phenylethyl]quinazolin-4-amine has a molecular weight of 411.53 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylpiperazin-1-yl)-N-[(1S)-1-phenylethyl]quinazolin-4-amine is sourced from PubChem (CID 1090838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).