N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine

C25H25N9O2S — CID 59199308

IUPACN-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine
SMILESCOc1cc(Nc2ncc3cc(-c4nccs4)c(OC4CCNCC4)cc3n2)cc(-n2nnnc2C)c1
InChIInChI=1S/C25H25N9O2S/c1-15-31-32-33-34(15)18-10-17(11-20(12-18)35-2)29-25-28-14-16-9-21(24-27-7-8-37-24)23(13-22(16)30-25)36-19-3-5-26-6-4-19/h7-14,19,26H,3-6H2,1-2H3,(H,28,29,30)
InChIKeyZRXYQIFQTCNMGT-UHFFFAOYSA-N
MW515.60 g/mol
LogP3.92
Rot. Bonds7

About N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine

N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine (PubChem CID 59199308) has the molecular formula C25H25N9O2S and a molecular weight of 515.60 g/mol. Its IUPAC name is N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine.

Molecular Properties

Compound NameN-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine
PubChem CID59199308
Molecular FormulaC25H25N9O2S
Molecular Weight515.60 g/mol
Exact Mass515.19
IUPAC NameN-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine
SMILESCOc1cc(Nc2ncc3cc(-c4nccs4)c(OC4CCNCC4)cc3n2)cc(-n2nnnc2C)c1
InChIInChI=1S/C25H25N9O2S/c1-15-31-32-33-34(15)18-10-17(11-20(12-18)35-2)29-25-28-14-16-9-21(24-27-7-8-37-24)23(13-22(16)30-25)36-19-3-5-26-6-4-19/h7-14,19,26H,3-6H2,1-2H3,(H,28,29,30)
InChIKeyZRXYQIFQTCNMGT-UHFFFAOYSA-N
XLogP3.92
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.60
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The IUPAC name of N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine (CID 59199308) is N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine.
What is the SMILES notation for N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The canonical SMILES for N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine is COc1cc(Nc2ncc3cc(-c4nccs4)c(OC4CCNCC4)cc3n2)cc(-n2nnnc2C)c1.
What is the InChIKey of N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
The InChIKey is ZRXYQIFQTCNMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N9O2S/c1-15-31-32-33-34(15)18-10-17(11-20(12-18)35-2)29-25-28-14-16-9-21(24-27-7-8-37-24)23(13-22(16)30-25)36-19-3-5-26-6-4-19/h7-14,19,26H,3-6H2,1-2H3,(H,28,29,30).
What are the key properties of N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine?
N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine has a molecular weight of 515.60 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine is sourced from PubChem (CID 59199308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).