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

C25H24ClN7O2S — CID 59835159

IUPAC4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(3-oxa-1,8-diazaspiro[4.5]dec-1-en-2-yl)quinazoline-4,6-diamine
SMILESClc1cc(Nc2ncnc3ccc(NC4=NC5(CCNCC5)CO4)cc23)ccc1OCc1nccs1
InChIInChI=1S/C25H24ClN7O2S/c26-19-12-17(2-4-21(19)34-13-22-28-9-10-36-22)31-23-18-11-16(1-3-20(18)29-15-30-23)32-24-33-25(14-35-24)5-7-27-8-6-25/h1-4,9-12,15,27H,5-8,13-14H2,(H,32,33)(H,29,30,31)
InChIKeyJKMDKYPXURSVNO-UHFFFAOYSA-N
MW522.03 g/mol
LogP4.98
Rot. Bonds6

About 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(3-oxa-1,8-diazaspiro[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-oxa-1,8-diazaspiro[4.5]dec-1-en-2-yl)quinazoline-4,6-diamine (PubChem CID 59835159) has the molecular formula C25H24ClN7O2S and a molecular weight of 522.03 g/mol. Its IUPAC name is 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(3-oxa-1,8-diazaspiro[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-oxa-1,8-diazaspiro[4.5]dec-1-en-2-yl)quinazoline-4,6-diamine
PubChem CID59835159
Molecular FormulaC25H24ClN7O2S
Molecular Weight522.03 g/mol
Exact Mass521.14
IUPAC Name4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(3-oxa-1,8-diazaspiro[4.5]dec-1-en-2-yl)quinazoline-4,6-diamine
SMILESClc1cc(Nc2ncnc3ccc(NC4=NC5(CCNCC5)CO4)cc23)ccc1OCc1nccs1
InChIInChI=1S/C25H24ClN7O2S/c26-19-12-17(2-4-21(19)34-13-22-28-9-10-36-22)31-23-18-11-16(1-3-20(18)29-15-30-23)32-24-33-25(14-35-24)5-7-27-8-6-25/h1-4,9-12,15,27H,5-8,13-14H2,(H,32,33)(H,29,30,31)
InChIKeyJKMDKYPXURSVNO-UHFFFAOYSA-N
XLogP4.98
TPSA105.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.03
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(3-oxa-1,8-diazaspiro[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-oxa-1,8-diazaspiro[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-oxa-1,8-diazaspiro[4.5]dec-1-en-2-yl)quinazoline-4,6-diamine (CID 59835159) is 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(3-oxa-1,8-diazaspiro[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-oxa-1,8-diazaspiro[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-oxa-1,8-diazaspiro[4.5]dec-1-en-2-yl)quinazoline-4,6-diamine is Clc1cc(Nc2ncnc3ccc(NC4=NC5(CCNCC5)CO4)cc23)ccc1OCc1nccs1.
What is the InChIKey of 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(3-oxa-1,8-diazaspiro[4.5]dec-1-en-2-yl)quinazoline-4,6-diamine?
The InChIKey is JKMDKYPXURSVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN7O2S/c26-19-12-17(2-4-21(19)34-13-22-28-9-10-36-22)31-23-18-11-16(1-3-20(18)29-15-30-23)32-24-33-25(14-35-24)5-7-27-8-6-25/h1-4,9-12,15,27H,5-8,13-14H2,(H,32,33)(H,29,30,31).
What are the key properties of 4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(3-oxa-1,8-diazaspiro[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-oxa-1,8-diazaspiro[4.5]dec-1-en-2-yl)quinazoline-4,6-diamine has a molecular weight of 522.03 g/mol, XLogP of 4.98, 6 rotatable bonds, 3 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-oxa-1,8-diazaspiro[4.5]dec-1-en-2-yl)quinazoline-4,6-diamine is sourced from PubChem (CID 59835159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).