6-N-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-yl)-4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]quinazoline-4,6-diamine

C23H20ClN7O2S — CID 11598425

IUPAC6-N-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-yl)-4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]quinazoline-4,6-diamine
SMILESClc1cc(Nc2ncnc3ccc(NC4=NC5CNCC5O4)cc23)ccc1OCc1nccs1
InChIInChI=1S/C23H20ClN7O2S/c24-16-8-14(2-4-19(16)32-11-21-26-5-6-34-21)29-22-15-7-13(1-3-17(15)27-12-28-22)30-23-31-18-9-25-10-20(18)33-23/h1-8,12,18,20,25H,9-11H2,(H,30,31)(H,27,28,29)
InChIKeyGINSUBFDDIACIY-UHFFFAOYSA-N
MW493.98 g/mol
LogP4.20
Rot. Bonds6

About 6-N-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-yl)-4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]quinazoline-4,6-diamine

6-N-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-yl)-4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]quinazoline-4,6-diamine (PubChem CID 11598425) has the molecular formula C23H20ClN7O2S and a molecular weight of 493.98 g/mol. Its IUPAC name is 6-N-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-yl)-4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]quinazoline-4,6-diamine.

Molecular Properties

Compound Name6-N-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-yl)-4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]quinazoline-4,6-diamine
PubChem CID11598425
Molecular FormulaC23H20ClN7O2S
Molecular Weight493.98 g/mol
Exact Mass493.11
IUPAC Name6-N-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-yl)-4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]quinazoline-4,6-diamine
SMILESClc1cc(Nc2ncnc3ccc(NC4=NC5CNCC5O4)cc23)ccc1OCc1nccs1
InChIInChI=1S/C23H20ClN7O2S/c24-16-8-14(2-4-19(16)32-11-21-26-5-6-34-21)29-22-15-7-13(1-3-17(15)27-12-28-22)30-23-31-18-9-25-10-20(18)33-23/h1-8,12,18,20,25H,9-11H2,(H,30,31)(H,27,28,29)
InChIKeyGINSUBFDDIACIY-UHFFFAOYSA-N
XLogP4.20
TPSA105.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.98
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6-N-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-yl)-4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]quinazoline-4,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-yl)-4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]quinazoline-4,6-diamine?
The IUPAC name of 6-N-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-yl)-4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]quinazoline-4,6-diamine (CID 11598425) is 6-N-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-yl)-4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]quinazoline-4,6-diamine.
What is the SMILES notation for 6-N-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-yl)-4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]quinazoline-4,6-diamine?
The canonical SMILES for 6-N-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-yl)-4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]quinazoline-4,6-diamine is Clc1cc(Nc2ncnc3ccc(NC4=NC5CNCC5O4)cc23)ccc1OCc1nccs1.
What is the InChIKey of 6-N-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-yl)-4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]quinazoline-4,6-diamine?
The InChIKey is GINSUBFDDIACIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7O2S/c24-16-8-14(2-4-19(16)32-11-21-26-5-6-34-21)29-22-15-7-13(1-3-17(15)27-12-28-22)30-23-31-18-9-25-10-20(18)33-23/h1-8,12,18,20,25H,9-11H2,(H,30,31)(H,27,28,29).
What are the key properties of 6-N-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-yl)-4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]quinazoline-4,6-diamine?
6-N-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-yl)-4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]quinazoline-4,6-diamine has a molecular weight of 493.98 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-yl)-4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]quinazoline-4,6-diamine is sourced from PubChem (CID 11598425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).