6-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]quinazolin-4-amine

C24H21ClN6O2S — CID 149372577

IUPAC6-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]quinazolin-4-amine
SMILESClc1cc(Nc2ncnc3ccc(CC4=NC5CNCC5O4)cc23)ccc1OCc1nccs1
InChIInChI=1S/C24H21ClN6O2S/c25-17-9-15(2-4-20(17)32-12-23-27-5-6-34-23)30-24-16-7-14(1-3-18(16)28-13-29-24)8-22-31-19-10-26-11-21(19)33-22/h1-7,9,13,19,21,26H,8,10-12H2,(H,28,29,30)
InChIKeyYKCDBJFOOUEXNS-UHFFFAOYSA-N
MW492.99 g/mol
LogP4.37
Rot. Bonds7

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

6-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]quinazolin-4-amine (PubChem CID 149372577) has the molecular formula C24H21ClN6O2S and a molecular weight of 492.99 g/mol. Its IUPAC name is 6-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]quinazolin-4-amine
PubChem CID149372577
Molecular FormulaC24H21ClN6O2S
Molecular Weight492.99 g/mol
Exact Mass492.11
IUPAC Name6-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]quinazolin-4-amine
SMILESClc1cc(Nc2ncnc3ccc(CC4=NC5CNCC5O4)cc23)ccc1OCc1nccs1
InChIInChI=1S/C24H21ClN6O2S/c25-17-9-15(2-4-20(17)32-12-23-27-5-6-34-23)30-24-16-7-14(1-3-18(16)28-13-29-24)8-22-31-19-10-26-11-21(19)33-22/h1-7,9,13,19,21,26H,8,10-12H2,(H,28,29,30)
InChIKeyYKCDBJFOOUEXNS-UHFFFAOYSA-N
XLogP4.37
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.99
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]quinazolin-4-amine?
The IUPAC name of 6-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]quinazolin-4-amine (CID 149372577) is 6-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]quinazolin-4-amine.
What is the SMILES notation for 6-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]quinazolin-4-amine?
The canonical SMILES for 6-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]quinazolin-4-amine is Clc1cc(Nc2ncnc3ccc(CC4=NC5CNCC5O4)cc23)ccc1OCc1nccs1.
What is the InChIKey of 6-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]quinazolin-4-amine?
The InChIKey is YKCDBJFOOUEXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O2S/c25-17-9-15(2-4-20(17)32-12-23-27-5-6-34-23)30-24-16-7-14(1-3-18(16)28-13-29-24)8-22-31-19-10-26-11-21(19)33-22/h1-7,9,13,19,21,26H,8,10-12H2,(H,28,29,30).
What are the key properties of 6-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]quinazolin-4-amine?
6-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]quinazolin-4-amine has a molecular weight of 492.99 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-ylmethyl)-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]quinazolin-4-amine is sourced from PubChem (CID 149372577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).