N-methyl-N-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]-8-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C30H33N7O2S — CID 156800615

IUPACN-methyl-N-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]-8-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCCCc1ccc2c(N(C)c3cccc(-c4ccc(S(=O)(=O)N5CCN(C)CC5)cc4)c3)nc3nncn3c2c1
InChIInChI=1S/C30H33N7O2S/c1-4-6-22-9-14-27-28(19-22)37-21-31-33-30(37)32-29(27)35(3)25-8-5-7-24(20-25)23-10-12-26(13-11-23)40(38,39)36-17-15-34(2)16-18-36/h5,7-14,19-21H,4,6,15-18H2,1-3H3
InChIKeyNYNWAQARTCOKBT-UHFFFAOYSA-N
MW555.71 g/mol
LogP4.60
Rot. Bonds7

About N-methyl-N-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]-8-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

N-methyl-N-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]-8-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156800615) has the molecular formula C30H33N7O2S and a molecular weight of 555.71 g/mol. Its IUPAC name is N-methyl-N-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]-8-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-methyl-N-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]-8-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156800615
Molecular FormulaC30H33N7O2S
Molecular Weight555.71 g/mol
Exact Mass555.24
IUPAC NameN-methyl-N-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]-8-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCCCc1ccc2c(N(C)c3cccc(-c4ccc(S(=O)(=O)N5CCN(C)CC5)cc4)c3)nc3nncn3c2c1
InChIInChI=1S/C30H33N7O2S/c1-4-6-22-9-14-27-28(19-22)37-21-31-33-30(37)32-29(27)35(3)25-8-5-7-24(20-25)23-10-12-26(13-11-23)40(38,39)36-17-15-34(2)16-18-36/h5,7-14,19-21H,4,6,15-18H2,1-3H3
InChIKeyNYNWAQARTCOKBT-UHFFFAOYSA-N
XLogP4.60
TPSA86.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.71
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]-8-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of N-methyl-N-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]-8-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156800615) is N-methyl-N-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]-8-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for N-methyl-N-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]-8-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for N-methyl-N-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]-8-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CCCc1ccc2c(N(C)c3cccc(-c4ccc(S(=O)(=O)N5CCN(C)CC5)cc4)c3)nc3nncn3c2c1.
What is the InChIKey of N-methyl-N-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]-8-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is NYNWAQARTCOKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O2S/c1-4-6-22-9-14-27-28(19-22)37-21-31-33-30(37)32-29(27)35(3)25-8-5-7-24(20-25)23-10-12-26(13-11-23)40(38,39)36-17-15-34(2)16-18-36/h5,7-14,19-21H,4,6,15-18H2,1-3H3.
What are the key properties of N-methyl-N-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]-8-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
N-methyl-N-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]-8-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 555.71 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]-8-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156800615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).