bis(6,7,8-trimethoxy-2-piperazin-1-ylquinazolin-4-amine);hydrate

C30H44N10O7 — CID 70479861

IUPACbis(6,7,8-trimethoxy-2-piperazin-1-ylquinazolin-4-amine);hydrate
SMILESCOc1cc2c(N)nc(N3CCNCC3)nc2c(OC)c1OC.COc1cc2c(N)nc(N3CCNCC3)nc2c(OC)c1OC.O
InChIInChI=1S/2C15H21N5O3.H2O/c2*1-21-10-8-9-11(13(23-3)12(10)22-2)18-15(19-14(9)16)20-6-4-17-5-7-20;/h2*8,17H,4-7H2,1-3H3,(H2,16,18,19);1H2
InChIKeyUBVLNVVDOKHFEH-UHFFFAOYSA-N
MW656.75 g/mol
LogP0.47
Rot. Bonds8

About bis(6,7,8-trimethoxy-2-piperazin-1-ylquinazolin-4-amine);hydrate

bis(6,7,8-trimethoxy-2-piperazin-1-ylquinazolin-4-amine);hydrate (PubChem CID 70479861) has the molecular formula C30H44N10O7 and a molecular weight of 656.75 g/mol. Its IUPAC name is bis(6,7,8-trimethoxy-2-piperazin-1-ylquinazolin-4-amine);hydrate.

Molecular Properties

Compound Namebis(6,7,8-trimethoxy-2-piperazin-1-ylquinazolin-4-amine);hydrate
PubChem CID70479861
Molecular FormulaC30H44N10O7
Molecular Weight656.75 g/mol
Exact Mass656.34
IUPAC Namebis(6,7,8-trimethoxy-2-piperazin-1-ylquinazolin-4-amine);hydrate
SMILESCOc1cc2c(N)nc(N3CCNCC3)nc2c(OC)c1OC.COc1cc2c(N)nc(N3CCNCC3)nc2c(OC)c1OC.O
InChIInChI=1S/2C15H21N5O3.H2O/c2*1-21-10-8-9-11(13(23-3)12(10)22-2)18-15(19-14(9)16)20-6-4-17-5-7-20;/h2*8,17H,4-7H2,1-3H3,(H2,16,18,19);1H2
InChIKeyUBVLNVVDOKHFEH-UHFFFAOYSA-N
XLogP0.47
TPSA221.02 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.75
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of bis(6,7,8-trimethoxy-2-piperazin-1-ylquinazolin-4-amine);hydrate?
The IUPAC name of bis(6,7,8-trimethoxy-2-piperazin-1-ylquinazolin-4-amine);hydrate (CID 70479861) is bis(6,7,8-trimethoxy-2-piperazin-1-ylquinazolin-4-amine);hydrate.
What is the SMILES notation for bis(6,7,8-trimethoxy-2-piperazin-1-ylquinazolin-4-amine);hydrate?
The canonical SMILES for bis(6,7,8-trimethoxy-2-piperazin-1-ylquinazolin-4-amine);hydrate is COc1cc2c(N)nc(N3CCNCC3)nc2c(OC)c1OC.COc1cc2c(N)nc(N3CCNCC3)nc2c(OC)c1OC.O.
What is the InChIKey of bis(6,7,8-trimethoxy-2-piperazin-1-ylquinazolin-4-amine);hydrate?
The InChIKey is UBVLNVVDOKHFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H21N5O3.H2O/c2*1-21-10-8-9-11(13(23-3)12(10)22-2)18-15(19-14(9)16)20-6-4-17-5-7-20;/h2*8,17H,4-7H2,1-3H3,(H2,16,18,19);1H2.
What are the key properties of bis(6,7,8-trimethoxy-2-piperazin-1-ylquinazolin-4-amine);hydrate?
bis(6,7,8-trimethoxy-2-piperazin-1-ylquinazolin-4-amine);hydrate has a molecular weight of 656.75 g/mol, XLogP of 0.47, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6,7,8-trimethoxy-2-piperazin-1-ylquinazolin-4-amine);hydrate is sourced from PubChem (CID 70479861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).