N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-thiophen-3-ylquinazolin-4-amine

C22H29N5S — CID 42885022

IUPACN-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-thiophen-3-ylquinazolin-4-amine
SMILESCC(C)C(CNc1nc(-c2ccsc2)nc2ccccc12)N1CCN(C)CC1
InChIInChI=1S/C22H29N5S/c1-16(2)20(27-11-9-26(3)10-12-27)14-23-22-18-6-4-5-7-19(18)24-21(25-22)17-8-13-28-15-17/h4-8,13,15-16,20H,9-12,14H2,1-3H3,(H,23,24,25)
InChIKeyOWZXRRKSEMPDCX-UHFFFAOYSA-N
MW395.58 g/mol
LogP4.04
Rot. Bonds6

About N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-thiophen-3-ylquinazolin-4-amine

N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-thiophen-3-ylquinazolin-4-amine (PubChem CID 42885022) has the molecular formula C22H29N5S and a molecular weight of 395.58 g/mol. Its IUPAC name is N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-thiophen-3-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-thiophen-3-ylquinazolin-4-amine
PubChem CID42885022
Molecular FormulaC22H29N5S
Molecular Weight395.58 g/mol
Exact Mass395.21
IUPAC NameN-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-thiophen-3-ylquinazolin-4-amine
SMILESCC(C)C(CNc1nc(-c2ccsc2)nc2ccccc12)N1CCN(C)CC1
InChIInChI=1S/C22H29N5S/c1-16(2)20(27-11-9-26(3)10-12-27)14-23-22-18-6-4-5-7-19(18)24-21(25-22)17-8-13-28-15-17/h4-8,13,15-16,20H,9-12,14H2,1-3H3,(H,23,24,25)
InChIKeyOWZXRRKSEMPDCX-UHFFFAOYSA-N
XLogP4.04
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.58
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-thiophen-3-ylquinazolin-4-amine?
The IUPAC name of N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-thiophen-3-ylquinazolin-4-amine (CID 42885022) is N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-thiophen-3-ylquinazolin-4-amine.
What is the SMILES notation for N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-thiophen-3-ylquinazolin-4-amine?
The canonical SMILES for N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-thiophen-3-ylquinazolin-4-amine is CC(C)C(CNc1nc(-c2ccsc2)nc2ccccc12)N1CCN(C)CC1.
What is the InChIKey of N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-thiophen-3-ylquinazolin-4-amine?
The InChIKey is OWZXRRKSEMPDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5S/c1-16(2)20(27-11-9-26(3)10-12-27)14-23-22-18-6-4-5-7-19(18)24-21(25-22)17-8-13-28-15-17/h4-8,13,15-16,20H,9-12,14H2,1-3H3,(H,23,24,25).
What are the key properties of N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-thiophen-3-ylquinazolin-4-amine?
N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-thiophen-3-ylquinazolin-4-amine has a molecular weight of 395.58 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-thiophen-3-ylquinazolin-4-amine is sourced from PubChem (CID 42885022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).