N-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine

C31H34N6O3S — CID 46225597

IUPACN-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
SMILESCOc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2cc(OCCCN3CCN(C)CC3)c(OC)cc12
InChIInChI=1S/C31H34N6O3S/c1-36-12-14-37(15-13-36)11-6-16-40-28-19-25-22(18-27(28)39-3)30(33-20-32-25)34-23-10-9-21(17-26(23)38-2)31-35-24-7-4-5-8-29(24)41-31/h4-5,7-10,17-20H,6,11-16H2,1-3H3,(H,32,33,34)
InChIKeyDCKMTGBFLNPJPS-UHFFFAOYSA-N
MW570.72 g/mol
LogP5.68
Rot. Bonds10

About N-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine

N-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine (PubChem CID 46225597) has the molecular formula C31H34N6O3S and a molecular weight of 570.72 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
PubChem CID46225597
Molecular FormulaC31H34N6O3S
Molecular Weight570.72 g/mol
Exact Mass570.24
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
SMILESCOc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2cc(OCCCN3CCN(C)CC3)c(OC)cc12
InChIInChI=1S/C31H34N6O3S/c1-36-12-14-37(15-13-36)11-6-16-40-28-19-25-22(18-27(28)39-3)30(33-20-32-25)34-23-10-9-21(17-26(23)38-2)31-35-24-7-4-5-8-29(24)41-31/h4-5,7-10,17-20H,6,11-16H2,1-3H3,(H,32,33,34)
InChIKeyDCKMTGBFLNPJPS-UHFFFAOYSA-N
XLogP5.68
TPSA84.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.72
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine (CID 46225597) is N-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine is COc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2cc(OCCCN3CCN(C)CC3)c(OC)cc12.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?
The InChIKey is DCKMTGBFLNPJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O3S/c1-36-12-14-37(15-13-36)11-6-16-40-28-19-25-22(18-27(28)39-3)30(33-20-32-25)34-23-10-9-21(17-26(23)38-2)31-35-24-7-4-5-8-29(24)41-31/h4-5,7-10,17-20H,6,11-16H2,1-3H3,(H,32,33,34).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine?
N-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine has a molecular weight of 570.72 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine is sourced from PubChem (CID 46225597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).