N-[3-(4-methylpiperazin-1-yl)propyl]-6-[4-(thiophen-3-ylmethylamino)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine

C31H36N6S — CID 59489816

IUPACN-[3-(4-methylpiperazin-1-yl)propyl]-6-[4-(thiophen-3-ylmethylamino)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
SMILESCN1CCN(CCCNc2ncc3c(n2)-c2ccccc2C(c2ccc(NCc4ccsc4)cc2)C3)CC1
InChIInChI=1S/C31H36N6S/c1-36-14-16-37(17-15-36)13-4-12-32-31-34-21-25-19-29(27-5-2-3-6-28(27)30(25)35-31)24-7-9-26(10-8-24)33-20-23-11-18-38-22-23/h2-3,5-11,18,21-22,29,33H,4,12-17,19-20H2,1H3,(H,32,34,35)
InChIKeyYXEZLAXULACALJ-UHFFFAOYSA-N
MW524.74 g/mol
LogP5.55
Rot. Bonds9

About N-[3-(4-methylpiperazin-1-yl)propyl]-6-[4-(thiophen-3-ylmethylamino)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine

N-[3-(4-methylpiperazin-1-yl)propyl]-6-[4-(thiophen-3-ylmethylamino)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (PubChem CID 59489816) has the molecular formula C31H36N6S and a molecular weight of 524.74 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)propyl]-6-[4-(thiophen-3-ylmethylamino)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)propyl]-6-[4-(thiophen-3-ylmethylamino)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
PubChem CID59489816
Molecular FormulaC31H36N6S
Molecular Weight524.74 g/mol
Exact Mass524.27
IUPAC NameN-[3-(4-methylpiperazin-1-yl)propyl]-6-[4-(thiophen-3-ylmethylamino)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
SMILESCN1CCN(CCCNc2ncc3c(n2)-c2ccccc2C(c2ccc(NCc4ccsc4)cc2)C3)CC1
InChIInChI=1S/C31H36N6S/c1-36-14-16-37(17-15-36)13-4-12-32-31-34-21-25-19-29(27-5-2-3-6-28(27)30(25)35-31)24-7-9-26(10-8-24)33-20-23-11-18-38-22-23/h2-3,5-11,18,21-22,29,33H,4,12-17,19-20H2,1H3,(H,32,34,35)
InChIKeyYXEZLAXULACALJ-UHFFFAOYSA-N
XLogP5.55
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.74
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-6-[4-(thiophen-3-ylmethylamino)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-6-[4-(thiophen-3-ylmethylamino)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (CID 59489816) is N-[3-(4-methylpiperazin-1-yl)propyl]-6-[4-(thiophen-3-ylmethylamino)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)propyl]-6-[4-(thiophen-3-ylmethylamino)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)propyl]-6-[4-(thiophen-3-ylmethylamino)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine is CN1CCN(CCCNc2ncc3c(n2)-c2ccccc2C(c2ccc(NCc4ccsc4)cc2)C3)CC1.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)propyl]-6-[4-(thiophen-3-ylmethylamino)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?
The InChIKey is YXEZLAXULACALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6S/c1-36-14-16-37(17-15-36)13-4-12-32-31-34-21-25-19-29(27-5-2-3-6-28(27)30(25)35-31)24-7-9-26(10-8-24)33-20-23-11-18-38-22-23/h2-3,5-11,18,21-22,29,33H,4,12-17,19-20H2,1H3,(H,32,34,35).
What are the key properties of N-[3-(4-methylpiperazin-1-yl)propyl]-6-[4-(thiophen-3-ylmethylamino)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?
N-[3-(4-methylpiperazin-1-yl)propyl]-6-[4-(thiophen-3-ylmethylamino)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine has a molecular weight of 524.74 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazin-1-yl)propyl]-6-[4-(thiophen-3-ylmethylamino)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine is sourced from PubChem (CID 59489816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).