N-benzyl-2-[(5-cyclopropyl-2-piperazin-1-ylpyrimidin-4-yl)amino]ethanesulfonamide;trihydrochloride

C20H31Cl3N6O2S — CID 53258484

IUPACN-benzyl-2-[(5-cyclopropyl-2-piperazin-1-ylpyrimidin-4-yl)amino]ethanesulfonamide;trihydrochloride
SMILESCl.Cl.Cl.O=S(=O)(CCNc1nc(N2CCNCC2)ncc1C1CC1)NCc1ccccc1
InChIInChI=1S/C20H28N6O2S.3ClH/c27-29(28,24-14-16-4-2-1-3-5-16)13-10-22-19-18(17-6-7-17)15-23-20(25-19)26-11-8-21-9-12-26;;;/h1-5,15,17,21,24H,6-14H2,(H,22,23,25);3*1H
InChIKeyDPVDEMZKXLJQSM-UHFFFAOYSA-N
MW525.93 g/mol
LogP2.56
Rot. Bonds9

About N-benzyl-2-[(5-cyclopropyl-2-piperazin-1-ylpyrimidin-4-yl)amino]ethanesulfonamide;trihydrochloride

N-benzyl-2-[(5-cyclopropyl-2-piperazin-1-ylpyrimidin-4-yl)amino]ethanesulfonamide;trihydrochloride (PubChem CID 53258484) has the molecular formula C20H31Cl3N6O2S and a molecular weight of 525.93 g/mol. Its IUPAC name is N-benzyl-2-[(5-cyclopropyl-2-piperazin-1-ylpyrimidin-4-yl)amino]ethanesulfonamide;trihydrochloride.

Molecular Properties

Compound NameN-benzyl-2-[(5-cyclopropyl-2-piperazin-1-ylpyrimidin-4-yl)amino]ethanesulfonamide;trihydrochloride
PubChem CID53258484
Molecular FormulaC20H31Cl3N6O2S
Molecular Weight525.93 g/mol
Exact Mass524.13
IUPAC NameN-benzyl-2-[(5-cyclopropyl-2-piperazin-1-ylpyrimidin-4-yl)amino]ethanesulfonamide;trihydrochloride
SMILESCl.Cl.Cl.O=S(=O)(CCNc1nc(N2CCNCC2)ncc1C1CC1)NCc1ccccc1
InChIInChI=1S/C20H28N6O2S.3ClH/c27-29(28,24-14-16-4-2-1-3-5-16)13-10-22-19-18(17-6-7-17)15-23-20(25-19)26-11-8-21-9-12-26;;;/h1-5,15,17,21,24H,6-14H2,(H,22,23,25);3*1H
InChIKeyDPVDEMZKXLJQSM-UHFFFAOYSA-N
XLogP2.56
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.93
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(5-cyclopropyl-2-piperazin-1-ylpyrimidin-4-yl)amino]ethanesulfonamide;trihydrochloride?
The IUPAC name of N-benzyl-2-[(5-cyclopropyl-2-piperazin-1-ylpyrimidin-4-yl)amino]ethanesulfonamide;trihydrochloride (CID 53258484) is N-benzyl-2-[(5-cyclopropyl-2-piperazin-1-ylpyrimidin-4-yl)amino]ethanesulfonamide;trihydrochloride.
What is the SMILES notation for N-benzyl-2-[(5-cyclopropyl-2-piperazin-1-ylpyrimidin-4-yl)amino]ethanesulfonamide;trihydrochloride?
The canonical SMILES for N-benzyl-2-[(5-cyclopropyl-2-piperazin-1-ylpyrimidin-4-yl)amino]ethanesulfonamide;trihydrochloride is Cl.Cl.Cl.O=S(=O)(CCNc1nc(N2CCNCC2)ncc1C1CC1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[(5-cyclopropyl-2-piperazin-1-ylpyrimidin-4-yl)amino]ethanesulfonamide;trihydrochloride?
The InChIKey is DPVDEMZKXLJQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2S.3ClH/c27-29(28,24-14-16-4-2-1-3-5-16)13-10-22-19-18(17-6-7-17)15-23-20(25-19)26-11-8-21-9-12-26;;;/h1-5,15,17,21,24H,6-14H2,(H,22,23,25);3*1H.
What are the key properties of N-benzyl-2-[(5-cyclopropyl-2-piperazin-1-ylpyrimidin-4-yl)amino]ethanesulfonamide;trihydrochloride?
N-benzyl-2-[(5-cyclopropyl-2-piperazin-1-ylpyrimidin-4-yl)amino]ethanesulfonamide;trihydrochloride has a molecular weight of 525.93 g/mol, XLogP of 2.56, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(5-cyclopropyl-2-piperazin-1-ylpyrimidin-4-yl)amino]ethanesulfonamide;trihydrochloride is sourced from PubChem (CID 53258484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).