4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)quinazoline-4,6-diamine

C25H23ClN6O3S — CID 11497331

IUPAC4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)quinazoline-4,6-diamine
SMILESClc1cc(Nc2ncnc3ccc(NC4=NC5(CCOCC5)CO4)cc23)ccc1OCc1nccs1
InChIInChI=1S/C25H23ClN6O3S/c26-19-12-17(2-4-21(19)34-13-22-27-7-10-36-22)30-23-18-11-16(1-3-20(18)28-15-29-23)31-24-32-25(14-35-24)5-8-33-9-6-25/h1-4,7,10-12,15H,5-6,8-9,13-14H2,(H,31,32)(H,28,29,30)
InChIKeyNHPYIVWLXBGNAM-UHFFFAOYSA-N
MW523.02 g/mol
LogP5.41
Rot. Bonds6

About 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)quinazoline-4,6-diamine

4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)quinazoline-4,6-diamine (PubChem CID 11497331) has the molecular formula C25H23ClN6O3S and a molecular weight of 523.02 g/mol. Its IUPAC name is 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)quinazoline-4,6-diamine
PubChem CID11497331
Molecular FormulaC25H23ClN6O3S
Molecular Weight523.02 g/mol
Exact Mass522.12
IUPAC Name4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)quinazoline-4,6-diamine
SMILESClc1cc(Nc2ncnc3ccc(NC4=NC5(CCOCC5)CO4)cc23)ccc1OCc1nccs1
InChIInChI=1S/C25H23ClN6O3S/c26-19-12-17(2-4-21(19)34-13-22-27-7-10-36-22)30-23-18-11-16(1-3-20(18)28-15-29-23)31-24-32-25(14-35-24)5-8-33-9-6-25/h1-4,7,10-12,15H,5-6,8-9,13-14H2,(H,31,32)(H,28,29,30)
InChIKeyNHPYIVWLXBGNAM-UHFFFAOYSA-N
XLogP5.41
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.02
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)quinazoline-4,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)quinazoline-4,6-diamine?
The IUPAC name of 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)quinazoline-4,6-diamine (CID 11497331) is 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)quinazoline-4,6-diamine?
The canonical SMILES for 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)quinazoline-4,6-diamine is Clc1cc(Nc2ncnc3ccc(NC4=NC5(CCOCC5)CO4)cc23)ccc1OCc1nccs1.
What is the InChIKey of 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)quinazoline-4,6-diamine?
The InChIKey is NHPYIVWLXBGNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O3S/c26-19-12-17(2-4-21(19)34-13-22-27-7-10-36-22)30-23-18-11-16(1-3-20(18)28-15-29-23)31-24-32-25(14-35-24)5-8-33-9-6-25/h1-4,7,10-12,15H,5-6,8-9,13-14H2,(H,31,32)(H,28,29,30).
What are the key properties of 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)quinazoline-4,6-diamine?
4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)quinazoline-4,6-diamine has a molecular weight of 523.02 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)quinazoline-4,6-diamine is sourced from PubChem (CID 11497331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).